3-Methylbenzenecarbothioamide

Base Information

• Chemical Name: 3-Methylbenzenecarbothioamide
• CAS No.: 2362-63-2
• Molecular Formula: C8H9NS
• Molecular Weight: 151.232
• Hs Code.: 2930909090
• European Community (EC) Number: 674-734-0
• DSSTox Substance ID: DTXSID30353112
• Nikkaji Number: J3.303.673F
• Wikidata: Q72487984
• Mol file: 2362-63-2.mol

Synonyms:2362-63-2;3-methylbenzenecarbothioamide;3-methylbenzothioamide;3-methyl-thiobenzamide;3-Methylthiobenzamide;3-methyl(thiobenzamide);3-Methylbenzenethioamide;Benzenecarbothioamide, 3-methyl-;3-methylbenzene-1-carbothioamide;m-Toluthioamide;Benzenecarbothioamide,3-methyl-;SCHEMBL1435772;DTXSID30353112;HMS1728E12;STR07267;MFCD01314035;STK437020;AKOS000200248;AB08506;FS-1642;CS-0153121;FT-0634221;EN300-13411;A816813;AB-131/42301722;Z90122768

Chemical Property of 3-Methylbenzenecarbothioamide

Chemical Property:

• Appearance/Colour: yellow granular powder
• Vapor Pressure: 0.00622mmHg at 25°C
• Melting Point: 87-89 °C
• Refractive Index: 1.633
• Boiling Point: 272.1 °C at 760 mmHg
• PKA: 12.84±0.29(Predicted)
• Flash Point: 118.3 °C
• PSA: 58.11000
• Density: 1.143 g/cm³
• LogP: 2.32950
• Storage Temp.: Refrigerator (+4°C)
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 151.04557046
• Heavy Atom Count: 10
• Complexity: 133

Purity/Quality:

99% ^*data from raw suppliers

3-Methylthiobenzamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36/37/38-20/22
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Methylbenzenecarbothioamide

There total 6 articles about 3-Methylbenzenecarbothioamide 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: 87.0%

3-Methylbenzonitrile (620-22-4) → 3-methylthiobenzamide (2362-63-2)

Guidance literature:

With sodiumsulfide nonahydrate; In N,N-dimethyl-formamide; at 130 ℃; for 2.5h;

DOI:10.3987/COM-18-13872

Reference yield:

m-toluamide (618-47-3) → 3-methylthiobenzamide (2362-63-2)

Guidance literature:

With Lawessons reagent; In toluene; at 95 ℃; Inert atmosphere;

DOI:10.3184/030823410X12677120188989

Reference yield:

3-Methylbenzoyl chloride (1711-06-4) → 3-methylthiobenzamide (2362-63-2)

Guidance literature:

Multi-step reaction with 2 steps

1: ammonium hydroxide / 0.03 h / 0 °C

2: tetraphosphorus decasulfide / diethyl ether / 0 - 20 °C

With ammonium hydroxide; tetraphosphorus decasulfide; In diethyl ether;

DOI:10.3184/174751911X13057375208346

upstream raw materials:

3-Methylbenzonitrile

benzenecarbothioamide

m-toluamide

3-Methylbenzoyl chloride

Downstream raw materials:

4-methylthiobenzamide

3-Methylbenzonitrile

N-{thio-m-toluoy} m-tolamidine

ethyl 4-methyl-2-(m-tolyl)thiazole-5-carboxylate

Refernces

• 1、 Tian, Ting,Dong, An-Shun,Chen, Dan,Cao, Xian-Ting,Wang, Guannan. "Regioselective C-C cross-coupling of 1,2,4-thiadiazoles with maleimides through iridium-catalyzed C-H activation". supporting information. p. 7664 - 7668. Retrieved 2019/08/30.
• 2、 Peng, Xiangjun,Qin, Feng,Xu, Mengyue,Zhu, Shaojie,Pan, Yingming,Tang, Haitao,Meng, Xiujin,Wang, Hengshan. "Synthesis of imidazo[1,2-: C] thiazoles through Pd-catalyzed bicyclization of tert-butyl isonitrile with thioamides". supporting information. p. 8403 - 8407. Retrieved 2019/09/30.