N-[[4-(1-hexyl-4-bicyclo[2.2.2]octanyl)phenyl]carbamothioyl]pyridine-3-carboxamide

Systemtic Name: N-[[4-(1-hexyl-4-bicyclo[2.2.2]octanyl)phenyl]carbamothioyl]pyridine-3-carboxamide Openeye Name: N-[[4-(1-hexyl-4-bicyclo[2.2.2]octanyl)phenyl]carbamothioyl]pyridine-3-carboxamide CAS Name: N-[[4-(1-hexyl-4-bicyclo[2.2.2]octanyl)anilino]-sulfanylidenemethyl]-3-pyridinecarboxamide IUPAC Name: N-[[4-(1-hexyl-4-bicyclo[2.2.2]octanyl)phenyl]carbamothioyl]pyridine-3-carboxamide Traditional Name: N-[[4-(1-hexyl-4-bicyclo[2.2.2]octanyl)phenyl]thiocarbamoyl]nicotinamide Formula: C27H35N3OS MolecularWeight: 449.6513

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC12CCC(CC1)(CC2)C3=CC=C(C=C3)NC(=S)NC(=O)C4=CN=CC=C4

Isomeric SMILES

CCCCCCC12CCC(CC1)(CC2)C3=CC=C(C=C3)NC(=S)NC(=O)C4=CN=CC=C4

InChI

InChI=1S/C27H35N3OS/c1-2-3-4-5-12-26-13-16-27(17-14-26,18-15-26)22-8-10-23(11-9-22)29-25(32)30-24(31)21-7-6-19-28-20-21/h6-11,19-20H,2-5,12-18H2,1H3,(H2,29,30,31,32)