3-(5-nitropyridin-2-yl)-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one

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Basic information

CAS: 79932-97-1
Standard SMILES: CCCc1cc(=O)n(-c2ccc([N+](=O)[O-])cn2)c(=S)[nH]1
InChIKey: VLDCOPCNFZRSQC-UHFFFAOYSA-N
Molecular formula: C12H12N4O3S
Average molar mass: 292.32 g/mol
Monoisotopic mass: 292.06301143

Names & identifiers

Preferred name: 3-(5-nitropyridin-2-yl)-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
IUPAC: 3-(5-nitro-2-pyridinyl)-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one

Names & synonyms

NSC34291679932-97-13-(5-nitropyridin-2-yl)-6-propyl-2-sulfanylidene-1H-pyrimidin-4-oneDTXSID90401688NSC-342916DS-0138593-(5-Nitropyridin-2-yl)-6-propyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one

Database identifiers

CAS: 79932-97-1
PubChem CID: 4297962
DTXSID: DTXSID90401688

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 123 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 20
Formal charge: 0
Complexity: 460

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