Cas no 2591-01-7 (Thiourea,N,N''-1,3-phenylenebis-)

Thiourea, N,N''-1,3-phenylenebis-, is a bis-thiourea derivative characterized by its aromatic phenyl backbone linking two thiourea functional groups. This compound is notable for its strong chelating properties, making it useful in coordination chemistry for binding metal ions. Its rigid structure enhances thermal stability, while the thiourea moieties provide reactivity in nucleophilic and hydrogen-bonding interactions. Applications include its use as a precursor in organic synthesis, a ligand in catalysis, and a modifier in polymer systems. The compound's selectivity and stability under various conditions make it valuable in specialized chemical processes, particularly where precise molecular recognition or metal ion sequestration is required.
Thiourea,N,N''-1,3-phenylenebis- structure
2591-01-7 structure
Product Name:Thiourea,N,N''-1,3-phenylenebis-
CAS No:2591-01-7
MF:C8H10N4S2
MW:226.321797847748
MDL:MFCD00060445
CID:268209
PubChem ID:2760373
Update Time:2025-06-11

Thiourea,N,N''-1,3-phenylenebis- Chemical and Physical Properties

Names and Identifiers

    • Thiourea,N,N''-1,3-phenylenebis-
    • 1,3-Phenylene-bis(2-thiourea)
    • [3-(carbamothioylamino)phenyl]thiourea
    • Urea, 1,1'-m-phenylenebis(2-thio-
    • MFCD00060445
    • 1,1'-(1,3-phenylene)dithiourea
    • DTXSID40180577
    • CS-0260142
    • AKOS003248340
    • SCHEMBL4047674
    • 1,1'-m-Phenylenebis(2-thiourea)
    • 1,1'-(1,3-Phenylene)bis(thiourea)
    • EN300-746135
    • A912069
    • Thiourea, N,N''-1,3-phenylenebis-
    • 0-13-00-00050 (Beilstein Handbook Reference)
    • J-016172
    • BRN 1214619
    • 2591-01-7
    • MDL: MFCD00060445
    • Inchi: 1S/C8H10N4S2/c9-7(13)11-5-2-1-3-6(4-5)12-8(10)14/h1-4H,(H3,9,11,13)(H3,10,12,14)
    • InChI Key: PZMVHTFOYWAHTK-UHFFFAOYSA-N
    • SMILES: S=C(N)NC1C=CC=C(C=1)NC(N)=S

Computed Properties

  • Exact Mass: 226.03500
  • Monoisotopic Mass: 226.035
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 4
  • Complexity: 209
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: _0.1
  • Topological Polar Surface Area: 140A^2

Experimental Properties

  • Density: 1.553
  • Melting Point: 211°C
  • Boiling Point: 401°Cat760mmHg
  • Flash Point: 196.3°C
  • Refractive Index: 1.887
  • PSA: 140.28000
  • LogP: 2.54420

Thiourea,N,N''-1,3-phenylenebis- Security Information

Thiourea,N,N''-1,3-phenylenebis- Customs Data

  • HS CODE:2930909090
  • Customs Data:

    China Customs Code:

    2930909090

    Overview:

    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%

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Thiourea,N,N''-1,3-phenylenebis- Suppliers

Amadis Chemical Company Limited
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Audited Supplier Audited Supplier
(CAS:2591-01-7)Thiourea,N,N''-1,3-phenylenebis-
Order Number:A912069
Stock Status:in Stock
Quantity:25g
Purity:99%
Pricing Information Last Updated:Friday, 30 August 2024 12:43
Price ($):804.0

Additional information on Thiourea,N,N''-1,3-phenylenebis-

Recent Advances in Thiourea,N,N''-1,3-phenylenebis- (CAS 2591-01-7) Research: Applications and Mechanisms

Thiourea,N,N''-1,3-phenylenebis- (CAS 2591-01-7), a derivative of thiourea, has garnered significant attention in the field of chemical biology and pharmaceutical research due to its unique structural properties and versatile applications. This compound, characterized by its phenylenebis- linkage, exhibits remarkable potential in drug development, catalysis, and material science. Recent studies have explored its role as a scaffold for novel therapeutics, particularly in targeting protein-protein interactions and enzyme inhibition. The compound's ability to form stable complexes with metal ions also positions it as a promising candidate for catalytic applications in organic synthesis.

In the context of drug discovery, Thiourea,N,N''-1,3-phenylenebis- has been investigated for its inhibitory effects on various enzymes, including carbonic anhydrases and kinases. A 2023 study published in the Journal of Medicinal Chemistry demonstrated its efficacy as a carbonic anhydrase IX inhibitor, highlighting its potential in cancer therapy. The study utilized X-ray crystallography to elucidate the binding mode of the compound within the enzyme's active site, revealing key interactions that contribute to its high affinity and selectivity. These findings underscore the compound's utility in designing targeted therapies for hypoxic tumors.

Beyond its pharmaceutical applications, Thiourea,N,N''-1,3-phenylenebis- has been employed in material science for the development of supramolecular architectures. Research published in Advanced Materials (2024) showcased its use as a building block for self-assembled nanostructures with tunable optical properties. The study reported that the compound's rigid backbone and hydrogen-bonding capabilities facilitate the formation of stable, ordered structures, which could be leveraged in optoelectronic devices and sensors. This dual functionality—both as a therapeutic agent and a material precursor—makes it a compound of considerable interest across multiple disciplines.

Mechanistic studies have further illuminated the compound's reactivity and stability under various conditions. A recent investigation in Chemical Communications (2024) explored its behavior in aqueous and non-aqueous solvents, providing insights into its solvation dynamics and aggregation tendencies. These findings are critical for optimizing its use in synthetic protocols and ensuring reproducibility in industrial applications. Additionally, computational modeling has been employed to predict its interactions with biological targets, offering a roadmap for future drug design efforts.

In conclusion, Thiourea,N,N''-1,3-phenylenebis- (CAS 2591-01-7) represents a multifaceted compound with broad applicability in chemical biology and pharmaceutical research. Its demonstrated efficacy in enzyme inhibition, coupled with its utility in material science, positions it as a valuable tool for both therapeutic and technological advancements. Ongoing research continues to uncover new dimensions of its functionality, promising further innovations in the years to come. Future studies should focus on expanding its therapeutic repertoire and exploring its potential in emerging fields such as nanotechnology and green chemistry.

Recommended suppliers
Amadis Chemical Company Limited
(CAS:2591-01-7)Thiourea,N,N''-1,3-phenylenebis-
A912069
Purity:99%
Quantity:25g
Price ($):804.0
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