chempirical

Triapine

C7H9N5SCAS 143621-35-6195.24 g/mol

Open in Covalent MOL file
NHHSHNNNH2N
HydrazonePrimary amineThiol

Properties

Molecular formula
C7H9N5S
Molar mass
195.24 g/mol
Exact mass
195.0579 Da
logP
0.45Crippen estimate
Polar surface area
87.2 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
2

Identifiers

CAS number
143621-35-6
SMILES
N=C(S)NN=Cc1ncccc1N
InChIKey
XMYKNCNAZKMVQN-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)

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Names and synonyms

9 names
  • Hydrazinecarbothioamide, 2-[(3-amino-2-pyridinyl)methylene]-
  • 2-[(3-Amino-2-pyridinyl)methylene]hydrazinecarbothioamide
  • 3-Aminopyridine-2-carboxaldehyde thiosemicarbazone
  • NSC 663249
  • OCX 191
  • Pan 811
  • 3-AP
  • OCX 0191
  • [(3-Aminopyridin-2-yl)methylideneamino]thiourea

Work with Triapine

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-[(2-Chlorophenyl)methylene]hydrazinecarbothioamide5706-78-545 % similar 4′-Formylacetanilide thiosemicarbazone104-06-338 % similar 3-Aminopicolinic acid1462-86-837 % similar 8-Aminoquinoline578-66-535 % similar N-3-Pyridinylthiourea30162-37-934 % similar 3-Amino-2(1H)-pyridinone33630-99-833 % similar 3-Amino-2-chloropyridine6298-19-733 % similar Methyl 3-amino-2-pyridinecarboxylate36052-27-432 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook