chempirical

Thiobenzamide

C7H7NSCAS 2227-79-4137.20 g/mol

Open in Covalent MOL file
HNHS
Thiol

Properties

Molecular formula
C7H7NS
Molar mass
137.20 g/mol
Exact mass
137.0299 Da
Melting point
115–116 °C
Boiling point
180 °C
logP
1.94Crippen estimate
Polar surface area
23.9 Ų
H-bond donors / acceptors
2 / 1
Rotatable bonds
1

Identifiers

CAS number
2227-79-4
SMILES
N=C(S)c1ccccc1
InChIKey
QIOZLISABUUKJY-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)

Weigh it out

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

Names and synonyms

6 names
  • Benzenecarbothioamide
  • Benzamide, thio-
  • Benzothioamide
  • Benzenethiocarboxamide
  • Aminothiocarbonylbenzene
  • Thibendiamide

Work with Thiobenzamide

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Methylbenzenecarbothioamide2362-63-259 % similar Thionicotinamide4621-66-356 % similar Benzophenone imine1013-88-350 % similar 2-Pyridinecarbothioamide5346-38-346 % similar Chlorthiamide1918-13-444 % similar Benzamide55-21-044 % similar Tetraphenylethylene632-51-943 % similar Benzoylthiourea614-23-342 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook