chempirical

3-Nitro-2(1H)-pyridinethione

C5H4N2O2SCAS 38240-29-8156.16 g/mol

Open in Covalent MOL file
ON+O−NHS
NitroThiol

Properties

Molecular formula
C5H4N2O2S
Molar mass
156.16 g/mol
Exact mass
155.9993 Da
Melting point
174–175 °C
logP
1.28Crippen estimate
Polar surface area
56.0 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1

Identifiers

CAS number
38240-29-8
SMILES
O=[N+]([O-])c1cccnc1S
InChIKey
LKNPLDRVWHXGKZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O2S/c8-7(9)4-2-1-3-6-5(4)10/h1-3H,(H,6,10)

Weigh it out

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Names and synonyms

8 names
  • 2(1H)-Pyridinethione, 3-nitro-
  • 2-Pyridinethiol, 3-nitro-
  • 3-Nitro-2-pyridinethiol
  • 2-Mercapto-3-nitropyridine
  • 3-Nitro-2-mercaptopyridine
  • 3-Nitropyridine-2-thione
  • NSC 98807
  • 3-Nitro-1H-pyridine-2-thione

Work with 3-Nitro-2(1H)-pyridinethione

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

3-Nitro-2(1H)-pyridinone6332-56-564 % similar 2-Amino-3-nitropyridine4214-75-959 % similar 2-Chloro-3-nitropyridine5470-18-859 % similar 8-Nitroquinoline607-35-257 % similar 3-Nitropyridine-2-carbaldehyde10261-94-656 % similar 5-Nitroquinoline607-34-156 % similar 1,2-Dinitrobenzene528-29-052 % similar 3-Bromo-2-nitropyridine54231-33-351 % similar

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

Elsewhere

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