Cas no 538-28-3 (2-Benzyl-2-thiopseudourea Hydrochloride)
2-Benzyl-2-thiopseudourea Hydrochloride Chemical and Physical Properties
Names and Identifiers
-
- Benzyl isothiourea,hydrochloride
- S-BENZYLISOTHIOUREA HYDROCHLORIDE
- S-BENZYLISOTHIOURONIUM CHLORIDE
- S-BENZYLISOTHIURONIUM CHLORIDE
- S-BENZYLTHIOPSEUDOUREA HYDROCHLORIDE
- S-BENZYLTHIOURONIUM CHLORIDE
- S-BENZYLTHIURONIUM CHLORIDE
- 2-Benzyl-2-thiopseudourea hydrochloride
- Benzyl imidothiocarbamate hydrochloride
- 1-BroMooctane
- 2-benzyl-2-thio-pseudourea hydrochloride
- 2-BENZYL-ISOTHIOUREA
- benzyl Isothiourea HCl
- benzylthiouronium chloride
- Benzylthiuronium salt
- benzylthiuroniumchloride
- btkh
- S-(benzyl)isothiourea hydrochloride
- S-benzylisothiouronium hydrochloride
- SBT
- tl944
- usafek-2124
- 2-Benzylisothiouronium chloride
- benzyl carbamimidothioate hydrochloride
- Benzylthiuronium chloride
- Benzylisothiuronium chloride
- Benzylisothiouronium chloride
- Benzylisothiourea hydrochloride
- Isothiouronium chloride, benzyl-
- Benzyl thiopseudourea hydrochloride
- Carbamimidothioic acid, phenylmethyl ester, monohydrochloride
- S-Benzylthiopseudourea
- USAF EK-2124
- A-287
- X 182
- Benzyl carbamimidothioate HCl
- Q27287293
- 2-Benzyl-2-thiopseudourea, hydrochloride
- benzylcarbamimidothioatehydrochloride
- Pseudourea, 2-benzyl-2-thio-, hydrochloride
- Carbamidothioic acid, phenylmethyl ester, monohydrochloride
- AB01105
- S-Benzylisothiourea hydrochloride, purum, >=98.0% (AT)
- Pseudourea, 2-thio-2-benzyl-, hydrochloride
- NSC 179799
- NSC179799
- S-Benzyl-isothioharnstoff-hydrochlorid
- SB78173
- FT-0695351
- 538-28-3
- AMY37786
- S-Benzylthioformamidine hydrochloride
- benzyl carbamimidothioate;hydrochloride
- AI3-17804
- AKOS004912470
- TL 944
- CHEMBL1224309
- NSC-179799
- 2-Benzylisothiourea
- Carbamimidothioic acid, phenylmethyl ester, hydrochloride (1:1)
- CS-W015488
- SCHEMBL893859
- S-benzylthiourea hydrochloride
- UNII-QJ9N8049ND
- EINECS 208-688-6
- Pseudourea, 2-benzyl-2-thio-, monohydrochloride
- NSC-8057
- MFCD00012583
- Z89242849
- Carbamimidothioic acid phenylmethyl ester monohydrochloride
- NSC8057
- NSC-3206
- QJ9N8049ND
- NSC3206
- B0442
- S-Benzylisothiourea HCl
- S-BENZYLTHIOUREA HYDROCHLORIDE [MI]
- 2-Benzyl-2-thiopseudourea hydrochloride, 98%
- WLN: MUYZS1R &GH
- S-Benzyl-iso-thiourea hydrochloride
- (benzylsulfanyl)methanimidamide hydrochloride
- WJAASTDRAAMYNK-UHFFFAOYSA-N
- 2-benzyl-2-thiopseudo-urea hydrochloride
- FT-0632334
- D88650
- EN300-78137
- DB-266727
- STL098063
- DB-052405
- 2Benzylisothiouronium chloride
- SBenzylthiouronium chloride
- FB71164
- SBenzylthiopseudourea hydrochloride
- 208-688-6
- Pseudourea, 2benzyl2thio, hydrochloride
- DTXSID0060222
- Pseudourea, 2benzyl2thio, monohydrochloride
- Isothiouronium chloride, benzyl
- Pseudourea, 2thio2benzyl, hydrochloride
- SBenzylthioformamidine hydrochloride
- SBenzylisothiourea hydrochloride
- DTXCID1041506
- 2-Benzyl-2-thiopseudourea Hydrochloride
-
- MDL： MFCD00012583
- Inchi： 1S/C8H10N2S.ClH/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,9,10);1H
- InChI Key： WJAASTDRAAMYNK-UHFFFAOYSA-N
- SMILES： Cl.S(C(=N)N)CC1C=CC=CC=1
- BRN： 3656719
Computed Properties
- Exact Mass: 202.03300
- Monoisotopic Mass: 202.033147
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 130
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: nothing
- Topological Polar Surface Area: 75.2
Experimental Properties
- Color/Form: White crystals.
- Melting Point: 177-179?°C (lit.)
- Boiling Point: 283.2°Cat760mmHg
- Flash Point: 125.1°C
- Solubility: methanol: soluble1g/10 mL, clear, colorless to very faintly yellow
- Water Partition Coefficient: 250 g/L (15 oC)
- PSA: 75.17000
- LogP: 3.41530
- Solubility: Soluble in water and ethanol, insoluble in ether.
- Merck: 1146
- Sensitiveness: Hygroscopic
2-Benzyl-2-thiopseudourea Hydrochloride Security Information
-
Symbol:
- Prompt：dangerous
- Signal Word：Danger
- Hazard Statement： H300
- Warning Statement： P264,P301+P310
- Hazardous Material transportation number：UN 2811 6.1/PG 2
- WGK Germany：3
- Hazard Category Code： 25
- Safety Instruction： S36/37/39-S45-S28A
- RTECS：UM0738000
-
Hazardous Material Identification：
- Packing Group：II
- Hazard Level：6.1
- Risk Phrases：R25
- Packing Group：II
- Safety Term：6.1
- HazardClass：6.1
- PackingGroup：II
- TSCA：Yes
- Storage Condition：Store in a cool, dry place. Keep the container closed and away from corrosive substances when not in use. Avoid moisture.
2-Benzyl-2-thiopseudourea Hydrochloride Customs Data
- HS CODE：29309070
- Customs Data：
China Customs Code:
2930909090Overview:
2930909090. Other organic sulfur compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%
Declaration elements:
Product Name, component content, use to
Summary:
2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%
2-Benzyl-2-thiopseudourea Hydrochloride Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | B105227-100g |
2-Benzyl-2-thiopseudourea Hydrochloride |
538-28-3 | 98% | 100g |
￥544.90 | 2023-09-04 | |
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | B105227-250g |
2-Benzyl-2-thiopseudourea Hydrochloride |
538-28-3 | 98% | 250g |
￥1235.90 | 2023-09-04 | |
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | B105227-25g |
2-Benzyl-2-thiopseudourea Hydrochloride |
538-28-3 | 98% | 25g |
￥191.90 | 2023-09-04 | |
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | B105227-50g |
2-Benzyl-2-thiopseudourea Hydrochloride |
538-28-3 | 98% | 50g |
￥360.90 | 2023-09-04 | |
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | B105227-5g |
2-Benzyl-2-thiopseudourea Hydrochloride |
538-28-3 | 98% | 5g |
￥57.90 | 2023-09-04 | |
| SHANG HAI YI EN HUA XUE JI SHU Co., Ltd. | R004798-100g |
2-Benzyl-2-thiopseudourea Hydrochloride |
538-28-3 | 98.5% | 100g |
￥495 | 2024-05-23 | |
| SHANG HAI YI EN HUA XUE JI SHU Co., Ltd. | R004798-25g |
2-Benzyl-2-thiopseudourea Hydrochloride |
538-28-3 | 98.5% | 25g |
￥173 | 2024-05-23 | |
| SHANG HAI YI EN HUA XUE JI SHU Co., Ltd. | R004798-5g |
2-Benzyl-2-thiopseudourea Hydrochloride |
538-28-3 | 98.5% | 5g |
￥56 | 2024-05-23 | |
| SHANG HAI YI EN HUA XUE JI SHU Co., Ltd. | R004798-500g |
2-Benzyl-2-thiopseudourea Hydrochloride |
538-28-3 | 98.5% | 500g |
￥2000 | 2024-05-23 | |
| SHANG HAI YI EN HUA XUE JI SHU Co., Ltd. | R004798-1g |
2-Benzyl-2-thiopseudourea Hydrochloride |
538-28-3 | 98.5% | 1g |
￥29 | 2024-05-23 |
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2-Benzyl-2-thiopseudourea Hydrochloride Related Literature
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Pengchao Gao,Penglin Leng,Qi Sun,Xin Wang,Zemei Ge,Runtao Li RSC Adv. 2013 3 17150
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Neelam Khanna,K. S. Boparai Analyst 1978 103 186
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Daniele Rosso,Jiajun Fan,Enzo Montoneri,Michele Negre,James Clark,Davide Mainero Green Chem. 2015 17 3424
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4. 111. Urea and related compounds. Part II. The reaction of arylureas with aromatic sulphinyl and sulphenyl chloridesFrederick Kurzer J. Chem. Soc. 1953 549
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5. 714. The decomposition of arylthiolsulphonic acids. Identification of thiolsulphonic and sulphinic acids as benzylthiuronium derivativesFrederick Kurzer,J. Roy Powell J. Chem. Soc. 1952 3728
Additional information on 2-Benzyl-2-thiopseudourea Hydrochloride
Professional Introduction to 2-Benzyl-2-thiopseudourea Hydrochloride (CAS No. 538-28-3)
2-Benzyl-2-thiopseudourea Hydrochloride, identified by the Chemical Abstracts Service Number (CAS No.) 538-28-3, is a significant compound in the field of pharmaceutical chemistry and bioorganic synthesis. This compound belongs to the class of thiourea derivatives, which have garnered considerable attention due to their versatile applications in medicinal chemistry, particularly as intermediates in the synthesis of bioactive molecules. The hydrochloride salt form enhances its solubility in aqueous systems, making it a valuable reagent in both laboratory research and industrial-scale processes.
The molecular structure of 2-Benzyl-2-thiopseudourea Hydrochloride features a benzyl group attached to a thiourea core, which is further modified by the presence of a hydrochloride counterion. This structural configuration imparts unique chemical properties that make it a compelling candidate for various synthetic transformations. The benzyl group, known for its stability and ease of functionalization, serves as a handle for further derivatization, while the thiourea moiety is recognized for its nucleophilic character, facilitating reactions such as cycloadditions and condensations.
In recent years, 2-Benzyl-2-thiopseudourea Hydrochloride has been extensively studied for its potential applications in the development of novel therapeutic agents. One of the most promising areas of research involves its use as a precursor in the synthesis of heterocyclic compounds, which are widely prevalent in biologically active molecules. For instance, studies have demonstrated its utility in constructing thiazole and thiophene-based scaffolds, which are integral to many pharmacophores found in drugs targeting infectious diseases and inflammatory conditions.
Recent advancements in computational chemistry have further highlighted the significance of 2-Benzyl-2-thiopseudourea Hydrochloride. Molecular modeling studies suggest that this compound can act as a scaffold for designing molecules with enhanced binding affinity to specific biological targets. For example, researchers have employed this compound to develop inhibitors of enzymes involved in cancer metabolism. The ability to fine-tune its structure through strategic functionalization allows chemists to optimize potency and selectivity, thereby improving drug-like properties.
The role of thiourea derivatives in medicinal chemistry cannot be overstated. These compounds have been explored for their antimicrobial, anti-inflammatory, and anticancer properties. The structural motif present in 2-Benzyl-2-thiopseudourea Hydrochloride contributes to its biological activity by enabling interactions with key biological macromolecules such as proteins and nucleic acids. This has spurred interest in developing derivatives with improved pharmacokinetic profiles and reduced toxicity.
Industrial applications of 2-Benzyl-2-thiopseudourea Hydrochloride are also noteworthy. Its stability under various reaction conditions makes it a preferred choice for large-scale syntheses. Moreover, its compatibility with green chemistry principles has led to efforts aimed at optimizing synthetic routes to minimize waste and energy consumption. Such sustainable practices are increasingly important in pharmaceutical manufacturing, where environmental impact is a critical consideration.
In conclusion, 2-Benzyl-2-thiopseudourea Hydrochloride (CAS No. 538-28-3) represents a versatile and valuable compound in pharmaceutical research and development. Its unique structural features and reactivity make it an indispensable tool for chemists seeking to design novel therapeutic agents. As research continues to uncover new applications for thiourea derivatives, the importance of this compound is likely to grow further, solidifying its place as a cornerstone in modern medicinal chemistry.
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