Cas no 60987-94-2 (3,4,5-trimethoxybenzene-1-carbothioamide)

3,4,5-Trimethoxybenzene-1-carbothioamide is a synthetic organic compound featuring a benzothioamide core substituted with three methoxy groups at the 3, 4, and 5 positions. This structural configuration imparts distinct electronic and steric properties, making it a valuable intermediate in pharmaceutical and agrochemical research. The presence of the carbothioamide group enhances its reactivity in nucleophilic substitution and metal coordination reactions, while the methoxy substitutions contribute to solubility and stability under various conditions. Its utility extends to applications in heterocyclic synthesis and as a precursor for bioactive molecules. The compound’s well-defined structure and functional versatility support its use in method development and specialized organic transformations.

3,4,5-trimethoxybenzene-1-carbothioamide structure

60987-94-2 structure

Product Name:3,4,5-trimethoxybenzene-1-carbothioamide

CAS No:60987-94-2

MF:C₁₀H₁₃NO₃S

MW:227.280121564865

CID:1624441

PubChem ID:3033195

Update Time:2025-06-06

3,4,5-trimethoxybenzene-1-carbothioamide Chemical and Physical Properties

Names and Identifiers

- 3,4,5-trimethoxybenzenecarbothioamide
- 3,4,5-trimethoxy-thiobenzamide
- 3,4,5-trimethoxythiobenzamide
- LS-27439
- BENZAMIDE, THIO-3,4,5-TRIMETHOXY-
- 3,4,5-Trimethoxybenzothioamide
- 3,4,5-trimethoxybenzene-1-carbothioamide
- AC1Q47MZ
- 3,4,5-Trimethoxy-thiobenzamid
- AC1MHVCZ
- BRN 2697326
- 60987-94-2
- DB-293833
- SCHEMBL2766557
- AKOS002669655
- EN300-1848249
- DTXSID60209835
- FCQGHVXXICVSIF-UHFFFAOYSA-N
- Inchi： 1S/C10H13NO3S/c1-12-7-4-6(10(11)15)5-8(13-2)9(7)14-3/h4-5H,1-3H3,(H2,11,15)
- InChI Key： FCQGHVXXICVSIF-UHFFFAOYSA-N
- SMILES： S=C(C1C=C(C(=C(C=1)OC)OC)OC)N

Computed Properties

Exact Mass: 227.06169
Monoisotopic Mass: 227.06161445g/mol
Isotope Atom Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Heavy Atom Count: 15
Rotatable Bond Count: 4
Complexity: 211
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: 0.9
Topological Polar Surface Area: 85.8?2

Experimental Properties

PSA: 53.71

3,4,5-trimethoxybenzene-1-carbothioamide Pricemore >>

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