4-Methylbenzenecarbothioamide

HCID 737209

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Basic information

CAS: 2362-62-1
Standard SMILES: Cc1ccc(C(N)=S)cc1
InChIKey: QXYZSNGZMDVLKN-UHFFFAOYSA-N
Molecular formula: C8H9NS
Average molar mass: 151.23 g/mol
Monoisotopic mass: 151.04557029

Overview

exhibits marked hepatotoxicity & nephrotoxicity

Names & identifiers

Preferred name: 4-Methylbenzenecarbothioamide
IUPAC: 4-methylbenzenecarbothioamide
English name: 4-METHYL(THIOBENZAMIDE)
Molecular formula: C8H9NS
Molecular weight: 151.23

Names & synonyms

2362-62-14-Methylbenzenecarbothioamide4-Methylthiobenzamide4-PmtbDTXSID20178295RefChem:912682DTXCID501007864-methylbenzothioamide4-methyl(thiobenzamide)4-Methylbenzenethioamide4-methylbenzene-1-carbothioamideBenzenecarbothioamide, 4-methyl-

Show more names

thio-p-ToluamideOTAVA-BB BB7020331312MethylbenzenethioamidePARA-METHYLTHIOBENZAMIDE4-Methyl(thiobenzamide),97%4-Methylbenzenethioamide 96%4-methylbenzenecarbo thioamide

MFCD00173750p-Methylthiobenzoylamidep-Methylthiobenzamide4-Methylbenzenecarbothioamide #4-Methylbenzenethioamide, 96%FS-1641H10917amino(4-methylphenyl)methane-1-thione

Database identifiers

CAS: 2362-62-1
PubChem CID: 737209
DTXSID: DTXSID20178295
ChEMBL: CHEMBL285350
EC Number: 674-733-5
Nikkaji: J403.985H

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 58.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 125

Experimental & physicochemical properties

LogP2.01

Physicochemical properties

Melting point: 163 · 163-168 °C
Boiling point: 258.9 · 258.9±33.0 °C(Predicted)
Density: 1.143 · 1.143±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 5 mg/ml
form: A crystalline solid
pka: 12.82 · 12.82±0.29(Predicted)
color: Off-white to light yellow
InChI: 1S/C8H9NS/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)
InChIKey: QXYZSNGZMDVLKN-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1)C(N)=S
CAS DataBase Reference: 2362 · 2362-62-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/37/38-22-36
Safety Statements: 37 · 37/39-26
RIDADR: 2811 · UN2811
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2930909899 · 2930909899
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.