Cas no 4041-95-6 (1,3-Di-tert-butylthiourea)

1,3-Di-tert-butylthiourea is a thiourea derivative characterized by its sterically hindered tert-butyl groups, which enhance its stability and selectivity in chemical applications. This compound serves as a versatile ligand in coordination chemistry, offering improved control over metal complex formation due to its bulky substituents. It is also employed as an accelerator in rubber vulcanization, where its structure contributes to efficient cross-linking while minimizing side reactions. Additionally, its robust steric profile makes it useful in organic synthesis, particularly in reactions requiring selective thiourea-based catalysis. The compound's thermal and oxidative stability further broadens its applicability in high-performance industrial processes.
1,3-Di-tert-butylthiourea structure
1,3-Di-tert-butylthiourea structure
Product Name:1,3-Di-tert-butylthiourea
CAS No:4041-95-6
MF:C9H20N2S
MW:188.333500862122
MDL:MFCD00026272
CID:44687
PubChem ID:2801221
Update Time:2025-05-24

1,3-Di-tert-butylthiourea Chemical and Physical Properties

Names and Identifiers

    • N,N'-Di-tert-butylthiourea
    • Dibutylthiourea
    • 1,3-ditert-butylthiourea
    • 1,3-di-t-butylthiourea
    • 1,3-Di-tert-butyl-2-thiourea
    • 1,3-Di-tert-butylthiourea
    • di-tert-butyl-thiourea
    • N,N′-Di-tert-butylthiourea
    • N,N'-di-t-butylthiourea
    • N,N'-Di-tert-butyl-thioharnstoff
    • N,N-di-tert-butylthiourea
    • N,N'-Di(tert-butyl)thiourea
    • 1,3-(Di-tert-butyl)thiourea
    • NSC47496
    • Thiourea, N,N'-bis(1,1-dimethylethyl)-
    • 1,3-[di-tert-butyl]thiourea
    • MLS000736623
    • bis[(tert-butyl)amino]methane-1-thione
    • Urea, 1,3-di-tert-butyl-2-thio-
    • di-tert-Butyl thiourea
    • N,N'-di(t-butyl)thiourea
    • 1,3-di-tert-butyl-thiourea
    • Urea,3-di-tert-butyl-2-thio-
    • CHEMBL1432925
    • NSC-47496
    • G4E9J58U85
    • InChI=1/C9H20N2S/c1-8(2,3)10-7(12)11-9(4,5)6/h1-6H3,(H2,10,11,12)
    • N,N'-Bis(1,1-dimethylethyl)thiourea
    • HMS2885P08
    • FS-4048
    • SCHEMBL1276388
    • CS-0207103
    • AKOS000313698
    • Thiourea,N'-bis(1,1-dimethylethyl)-
    • MFCD00026272
    • SMR000528222
    • FT-0629432
    • DTXSID80193424
    • LTMHEXFMSAISLN-UHFFFAOYSA-
    • A825094
    • NSC 47496
    • W-106355
    • EINECS 223-732-4
    • 4041-95-6
    • NS00030780
    • NCGC00246818-01
    • LTMHEXFMSAISLN-UHFFFAOYSA-N
    • AI3-24636
    • STK399910
    • DB-070007
    • MDL: MFCD00026272
    • Inchi: 1S/C9H20N2S/c1-8(2,3)10-7(12)11-9(4,5)6/h1-6H3,(H2,10,11,12)
    • InChI Key: LTMHEXFMSAISLN-UHFFFAOYSA-N
    • SMILES: S=C(NC(C)(C)C)NC(C)(C)C

Computed Properties

  • Exact Mass: 188.13500
  • Monoisotopic Mass: 188.135
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 2
  • Complexity: 144
  • 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
  • Surface Charge: 0
  • Tautomer Count: 2
  • XLogP3: 1.9
  • Topological Polar Surface Area: 56.2

Experimental Properties

  • Density: 0.942
  • Melting Point: 168 °C
  • Boiling Point: 230.1°C at 760 mmHg
  • Flash Point: 93 °C
  • Refractive Index: 1.493
  • PSA: 56.15000
  • LogP: 2.82930

1,3-Di-tert-butylthiourea Security Information

1,3-Di-tert-butylthiourea 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%

1,3-Di-tert-butylthiourea Pricemore >>

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1,3-Di-tert-butylthiourea Suppliers

Suzhou Senfeida Chemical Co., Ltd
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Audited Supplier Audited Supplier
(CAS:4041-95-6)1,3-Di-tert-butyl-2-thiourea
Order Number:sfd3397
Stock Status:in Stock
Quantity:200kg
Purity:99.9%
Pricing Information Last Updated:Friday, 19 July 2024 14:33
Price ($):discuss personally

Additional information on 1,3-Di-tert-butylthiourea

Comprehensive Overview of 1,3-Di-tert-butylthiourea (CAS No. 4041-95-6): Properties, Applications, and Industry Insights

1,3-Di-tert-butylthiourea (CAS 4041-95-6), a specialized thiourea derivative, has garnered significant attention in industrial and research sectors due to its unique chemical properties. This compound, characterized by its tert-butyl groups and thiocarbonyl functionality, serves as a versatile intermediate in organic synthesis and material science. With growing interest in sustainable chemistry and high-performance additives, this molecule aligns with modern demands for efficiency and environmental compatibility.

The molecular structure of 1,3-Di-tert-butylthiourea features steric hindrance from its bulky tert-butyl substituents, which influences its reactivity in catalysis and polymer stabilization. Recent studies highlight its role in rubber vulcanization accelerators, where it improves crosslinking efficiency while reducing scorch time—a critical factor for manufacturers optimizing production workflows. This aligns with the industry's focus on energy-efficient processes, a frequently searched topic in material science forums.

In pharmaceutical research, the thiourea moiety of this compound demonstrates potential as a hydrogen bond donor in drug design, particularly for targeting enzyme inhibition. While not an API itself, its structural features contribute to the development of bioactive molecules, a subject trending in medicinal chemistry discussions. Researchers often query about nitrogen-sulfur heterocycles and their applications, making this compound relevant to current explorations.

From an analytical perspective, CAS 4041-95-6 exhibits distinct spectroscopic signatures—its IR spectrum shows characteristic thiourea C=S stretching at 1100-1250 cm?1, while NMR reveals deshielded protons due to steric effects. These properties make it identifiable in quality control protocols, addressing another common search theme among analytical chemists seeking compound characterization techniques.

The compound's thermal stability (decomposition >200°C) suits applications in high-temperature polymers, coinciding with market interest in heat-resistant materials for automotive and aerospace sectors. Its low water solubility but solubility in organic solvents like dichloromethane and THF facilitates its use in non-aqueous systems, a practical consideration for formulators.

Environmental and handling aspects of 1,3-Di-tert-butylthiourea follow standard laboratory safety protocols. While not classified as hazardous under major regulatory frameworks, proper PPE usage (gloves, goggles) is recommended—addressing frequently searched chemical safety guidelines. Storage in amber glass under inert atmosphere preserves stability, a detail often queried by procurement specialists.

Market trends indicate rising demand for specialty thioureas in Asia-Pacific regions, driven by polymer industries and R&D investments. The compound's cost-performance ratio compared to analogous N,N'-dialkylthioureas makes it economically attractive, a point analyzed in recent chemical economics reports. This connects with commercial searches for alternative chemical intermediates.

Future research directions may explore its coordination chemistry with transition metals for catalytic applications, or its potential in supramolecular assemblies—both trending topics in academic literature. Patent analyses reveal incremental innovations utilizing this compound in specialty coatings, suggesting untapped potential in material sciences.

For quality assurance, suppliers typically provide HPLC purity certificates (>98%) and residual solvent analysis, addressing compliance needs in GMP environments. These specifications respond to purchaser concerns about batch-to-batch consistency, a critical factor in industrial applications.

Recommended suppliers
Suzhou Senfeida Chemical Co., Ltd
(CAS:4041-95-6)1,3-Di-tert-butyl-2-thiourea
sfd3397
Purity:99.9%
Quantity:200kg
Price ($):Inquiry
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