N-aminobenzenecarbothioamide

HCID 3361911CAS 20605-40-7

Substructure search Find similar structures

Basic information

Standard SMILES: NNC(=S)c1ccccc1
InChIKey: PNALOBAQBMAHBZ-UHFFFAOYSA-N
Molecular formula: C7H8N2S
Average molar mass: 152.22 g/mol
Monoisotopic mass: 152.04081926

Names & identifiers

Preferred name: N-aminobenzenecarbothioamide
IUPAC: benzenecarbothiohydrazide
English name: Benzenecarbothioic acid, hydrazide
Molecular formula: C7H8N2S
Molecular weight: 152.22

Names & synonyms

N-aminobenzenecarbothioamideBenzenecarbothioic acid, hydrazideRefChem:829025843-214-7benzothiohydrazide20605-40-7BenzenecarbothiohydrazideThiobenzoylhydrazinethiobenzoic acid hydrazidethiobenzhydrazideMFCD004633581-Benzenecarbothiohydrazide

Show more names

Benzothiohydrazide, 10 mM in DMSO

Benzenecarbothioic acid, hydrazideBenzoic acid, thio-, hydrazideBenzenecarbothioicacid, hydrazideBenzenecarbothiohydrazide #SCHEMBL442250benzenecarbohydrazonothioic acidorb1710276SCHEMBL8259385

Database identifiers

CAS: 20605-40-7
PubChem CID: 3361911
DTXSID: DTXSID50391798
EC Number: 843-214-7
Nikkaji: J113.991F

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 70.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 119

Physicochemical properties

Melting point: 81 · 81-82 °C
Boiling point: 266.7 · 266.7±23.0 °C(Predicted)
Density: 1.219 · 1.219±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Store at -20°C
form: Solid
pka: 8.62 · 8.62±0.70(Predicted)
color: Light yellow to green yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 312 · H312-H315-H319-H302-H335-H332
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H312-H315-H319-H302-H335-H332
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312

Chemistry & industry

Applications

UsesBenzothiohydrazide is an analogue of anti–tubercular agent Isoniazid. Benzothiohydrazide exhibits anti–tubercular activity, with MICs of 132 μM and 264 μM for M. tuberculosis wild type (H37Rv) and clinical mutant strains (IC1 and IC2)[1].