4-Methylbenzenecarbothioamide

Base Information

• Chemical Name: 4-Methylbenzenecarbothioamide
• CAS No.: 2362-62-1
• Molecular Formula: C8H9 N S
• Molecular Weight: 151.232
• Hs Code.: 2930909090
• European Community (EC) Number: 674-733-5
• DSSTox Substance ID: DTXSID20178295
• Nikkaji Number: J403.985H
• ChEMBL ID: CHEMBL285350
• Mol file: 2362-62-1.mol

Synonyms:4-methylthiobenzamide;4-PMTB

Chemical Property of 4-Methylbenzenecarbothioamide

Chemical Property:

• Appearance/Colour: yellow powder
• Vapor Pressure: 0.0134mmHg at 25°C
• Melting Point: 163-168 °C
• Refractive Index: 1.633
• Boiling Point: 258.9 °C at 760 mmHg
• PKA: 12.82±0.29(Predicted)
• Flash Point: 110.4 °C
• PSA: 58.11000
• Density: 1.143 g/cm₃
• LogP: 2.32950
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 151.04557046
• Heavy Atom Count: 10
• Complexity: 125

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Methylbenzene-1-carbothioamide ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(=S)N
• Description: thio-p-Toluamide is a cyclic thioamide building block used in drug discovery chemistry.
• Uses: 4-Methyl thiobenza mide is a cyclic thioamide building block used in drug discovery chemistry[Cayman Chemical]

Technology Process of 4-Methylbenzenecarbothioamide

There total 20 articles about 4-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: 98.0%

para-methylbenzonitrile (104-85-8) → 4-methylthiobenzamide (2362-62-1)

Guidance literature:

With diammonium sulfide; In methanol; at 80 ℃; for 0.25h; microwave irradiation;

DOI:10.1055/s-2004-834812

Reference yield: 96.0%

para-methylbenzamide (619-55-6) → 4-methylthiobenzamide (2362-62-1)

Guidance literature:

With tetraphosphorus decasulfide; In dichloromethane; for 6h; Inert atmosphere; Reflux;

DOI:10.1016/j.tet.2010.05.100

Reference yield: 89.0%

4-methyl-benzaldehyde (104-87-0) → 4-methylthiobenzamide (2362-62-1)

Guidance literature:

With hydroxylamine hydrochloride; sodium acetate; O,O-Diethyl hydrogen phosphorodithioate; In 1,4-dioxane; at 80 - 90 ℃; for 2h; Inert atmosphere;

DOI:10.1016/j.tetlet.2012.10.089

upstream raw materials:

3-methylthiobenzamide

para-methylbenzonitrile

benzenecarbothioamide

para-methylbenzamide

Downstream raw materials:

2-(4-methylphenyl)-4H-3,1-benzothiazine

3,5-di-p-tolyl-[1,2,4]thiadiazole

N-{thio p-toluoyl} p-tolamidine

para-methylbenzylamine

Refernces

• 1、 Wang, Hui,Xie, Shihua,Zhu, Hongjun,Zhuo, Liang. "Aerobic Visible-Light Induced Intermolecular S?N Bond Construction: Synthesis of 1,2,4-Thiadiazoles from Thioamides under Photosensitizer-Free Conditions". supporting information. p. 3398 - 3402. Retrieved 2021/06/25.
• 2、 Mahata, Alok,Bhaumick, Prabhas,Panday, Anoop Kumar,Yadav, Rahul,Parvin, Tasneem,Choudhury, Lokman H.. "Multicomponent synthesis of diphenyl-1,3-thiazole-barbituric acid hybrids and their fluorescence property studies". . p. 4798 - 4811. Retrieved 2020/04/03.