3,4-Dimethyl-thiobenzamide

Base Information

• Chemical Name: 3,4-Dimethyl-thiobenzamide
• CAS No.: 58952-03-7
• Molecular Formula: C9H11NS
• Molecular Weight: 165.26
• Hs Code.: 2930909090
• European Community (EC) Number: 678-908-7
• DSSTox Substance ID: DTXSID70607601
• Wikidata: Q82506648
• Mol file: 58952-03-7.mol

Synonyms:3,4-Dimethyl-thiobenzamide;58952-03-7;3,4-dimethylbenzothioamide;3,4-Dimethylthiobenzamide;3,4-DIMETHYLBENZENECARBOTHIOAMIDE;3,4-DIMETHYLBENZENE-1-CARBOTHIOAMIDE;3,4-Dimethyl-thiobenzamid;SCHEMBL11063883;DTXSID70607601;MGSZKKVFYBQMPF-UHFFFAOYSA-N;MFCD06738326;AB26899;3,4-Dimethyl thiobenzamide, AldrichCPR;CS-0281453;EN300-1866962

Chemical Property of 3,4-Dimethyl-thiobenzamide

Chemical Property:

• PSA: 58.11000
• LogP: 2.63790
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 165.06122053
• Heavy Atom Count: 11
• Complexity: 156

Purity/Quality:

98%min ^*data from raw suppliers

3,4-Dimethylthiobenzamide 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C(=S)N)C

Technology Process of 3,4-Dimethyl-thiobenzamide

There total 2 articles about 3,4-Dimethyl-thiobenzamide 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:

3,4-dimethylbenzonitrile (22884-95-3) → 3,4-dimethyl-thiobenzamide (58952-03-7)

Guidance literature:

With hydrogenchloride; thioacetamide; In N,N-dimethyl-formamide; at 100 ℃; for 2h;

DOI:10.1021/jm00002a017

Reference yield:

→ 3,4-dimethyl-thiobenzamide (58952-03-7)

Guidance literature:

o-Xylol, KSCN;

Reference yield: 92.0%

3,4-dimethyl-thiobenzamide (58952-03-7) + C8H9NO3 → 2-(3,4-dimethylphenyl)-5,6-dimethyl-4H-1,3-thiazin-4-one

Guidance literature:

With benzyldiphenylphosphane; In ethanol; at 20 ℃; for 12h; Inert atmosphere;

DOI:10.1021/acs.orglett.1c02803

upstream raw materials:

3,4-dimethylbenzonitrile

Downstream raw materials:

2-(3,4-dimethyl-phenyl)-[1,3]thiazine-4,6-dione

acetic 2-[2-(3,4-dimethyl-phenyl)-6-oxo-6H-[1,3]thiazin-4-ylcarbamoyl]-acetimidic anhydride

Refernces