N-Methyl-2-sulfanylbenzamide

C₈H₉NOSCAS 20054-45-9167.23 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₉NOS
Molar mass: 167.23 g/mol
Exact mass: 167.0405 Da
logP: 1.33Crippen estimate
Polar surface area: 29.1 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Danger

H317 May cause an allergic skin reaction97.7% of notifiers
H318 Causes serious eye damage95.3% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, P501

Identifiers

CAS number

20054-45-9

SMILES

CNC(=O)C1=CC=CC=C1S

InChIKey

VIFOAZNEQRHREM-UHFFFAOYSA-N

InChI

InChI=1S/C8H9NOS/c1-9-8(10)6-4-2-3-5-7(6)11/h2-5,11H,1H3,(H,9,10)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

2-Mercapto-N-methylbenzamide

Work with N-Methyl-2-sulfanylbenzamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Amino-N-methylbenzamide4141-08-658 % similar Methyl thiosalicylate4892-02-849 % similar Thiosalicylic acid147-93-348 % similar 3-Amino-N-methylbenzamide25900-61-239 % similar 4-Bromo-2-fluoro-N-methylbenzamide749927-69-339 % similar 4-Amino-2-fluoro-N-methylbenzamide915087-25-139 % similar 4-Amino-N-methylbenzamide6274-22-239 % similar 4-Fluoro-N-methylbenzamide701-49-539 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4′-Mercaptoacetanilide1126-81-4 4-Methoxybenzenecarbothioamide2362-64-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook