chempirical

Thionicotinamide

C6H6N2SCAS 4621-66-3138.19 g/mol

Open in Covalent MOL file
HNHSN
Thiol

Properties

Molecular formula
C6H6N2S
Molar mass
138.19 g/mol
Exact mass
138.0252 Da
Melting point
180–181 °C
logP
1.34Crippen estimate
Polar surface area
36.7 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
4621-66-3
SMILES
N=C(S)c1cccnc1
InChIKey
XQWBMZWDJAZPPX-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2S/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)

Weigh it out

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Names and synonyms

12 names
  • 3-Pyridinecarbothioamide
  • Nicotinamide, thio-
  • 3-Thioamidopyridine
  • Nicotinothioamide
  • 3-Pyridinethiocarboxamide
  • Thio-3-pyridinecarboxamide
  • 3-Thiocarbamoylpyridine
  • 3-Pyridylthioformamide
  • SR 4336
  • Nicotinic acid thioamide
  • NSC 18336
  • 3-(Aminothiocarbonyl)pyridine

Work with Thionicotinamide

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

Thiobenzamide2227-79-456 % similar 3-Pyridinecarboxamidine23255-20-155 % similar Nicotinamide98-92-055 % similar Nicotinamide hydriodide3726-23-650 % similar Nicotinamidine hydrochloride7356-60-750 % similar N-3-Pyridinylthiourea30162-37-946 % similar Nicotinic anhydride16837-38-045 % similar 3-Acetylpyridine350-03-845 % similar

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

Same formula

2-Amino-5-methyl-3-thiophenecarbonitrile138564-58-6 4-Pyridinecarbothioamide2196-13-6 Pyridine-2-carbothioamide5346-38-3

Elsewhere

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