4-Pyridinecarboxylic acid, (2-(4-((3-methylbutyl)thio)phenyl)-2-oxoethylidene)hydrazide

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Basic information

CAS: 53066-94-7
Standard SMILES: CC(C)CCSc1ccc(C(=O)/C=N/NC(=O)c2ccncc2)cc1
InChIKey: YJKDKMWDBYVJAT-FYJGNVAPSA-N
Molecular formula: C19H21N3O2S
Average molar mass: 355.5 g/mol
Monoisotopic mass: 355.13544809

Names & identifiers

Preferred name: 4-Pyridinecarboxylic acid, (2-(4-((3-methylbutyl)thio)phenyl)-2-oxoethylidene)hydrazide
IUPAC: N-[(E)-[2-[4-(3-methylbutylsulfanyl)phenyl]-2-oxoethylidene]amino]pyridine-4-carboxamide

Names & synonyms

4-Pyridinecarboxylic acid, (2-(4-((3-methylbutyl)thio)phenyl)-2-oxoethylidene)hydrazide53066-94-7RefChem:1071531BRN 09344054-Isopentylthiophenylglyoxal isonicotinylhydrazone

Database identifiers

CAS: 53066-94-7
PubChem CID: 9554240

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 96.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 8
Heavy atoms: 25
Formal charge: 0
Complexity: 454

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Compound notes

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