Methyl 4-carbamothioylbenzoate

Base Information

• Chemical Name: Methyl 4-carbamothioylbenzoate
• CAS No.: 80393-38-0
• Molecular Formula: C9H9NO2S
• Molecular Weight: 195.242
• Hs Code.: 2930909090
• ChEMBL ID: CHEMBL3817931
• DSSTox Substance ID: DTXSID80464707
• Nikkaji Number: J2.165.345D
• Wikidata: Q82290150
• Mol file: 80393-38-0.mol

Synonyms:Methyl 4-carbamothioylbenzoate;80393-38-0;Benzoic acid, 4-(aminothioxomethyl)-, methyl ester;4-Thiocarbamoyl-benzoic acid methyl ester;4-carbomethoxybenzothiamide;4-carbomethoxybe-nzothiamide;Methyl4-carbamothioylbenzoate;methyl 4-thiocarbamoylbenzoate;SCHEMBL2304252;CHEMBL3817931;DTXSID80464707;FWQVHCUKDCCJSJ-UHFFFAOYSA-N;methyl 4-(aminocarbothioyl)benzoate;methyl 4-(aminocarbonothioyl)benzoate;MFCD09759040;AKOS006238804;BA-0935;CS-0252170;EN300-59218;F83231;Z905062558

Chemical Property of Methyl 4-carbamothioylbenzoate

Chemical Property:

• Melting Point: 191-192 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
• Boiling Point: 327.9±44.0 °C(Predicted)
• PKA: 12.13±0.29(Predicted)
• PSA: 84.41000
• Density: 1.268±0.06 g/cm3(Predicted)
• LogP: 1.80770
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 195.03539970
• Heavy Atom Count: 13
• Complexity: 210

Purity/Quality:

99% ^*data from raw suppliers

Methyl4-carbamothioylbenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)C(=S)N

Technology Process of Methyl 4-carbamothioylbenzoate

There total 3 articles about Methyl 4-carbamothioylbenzoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 96.0%

4-cyanobenzoic acid methyl ester (1129-35-7) → methyl 4-(aminothioxomethyl)benzoate (80393-38-0)

Guidance literature:

With sodium hydrogensulfide; magnesium chloride; In N,N-dimethyl-formamide; at 20 ℃; for 1.5h;

DOI:10.1081/SCC-200050393

Reference yield:

4-cyanobenzoic acid methyl ester (1129-35-7) + tiolacetic acid (507-09-5) → methyl 4-(aminothioxomethyl)benzoate (80393-38-0)

Guidance literature:

In water; acetic acid; isopropyl alcohol;

Reference yield:

methyl-4-carbamoylbenzoate (6757-31-9) → methyl 4-(aminothioxomethyl)benzoate (80393-38-0)

Guidance literature:

With Lawessons reagent; In toluene; at 115 ℃; for 0.5h;

DOI:10.1039/c9ob01664c

upstream raw materials:

4-cyanobenzoic acid methyl ester

tiolacetic acid

methyl-4-carbamoylbenzoate

Downstream raw materials:

methyl 4-[(4-phenyl)thiazol-2-yl]benzoate

C₁₅H₁₃NO₃S

4-cyanobenzoic acid methyl ester

4-(4-methyl-thiazol-2-yl)-benzoic acid methyl ester