N-[2-(pyridin-3-yl)piperidine-1-carbothioyl]benzamide

• ChemBase ID: 186269
• Molecular Formular: C18H19N3OS
• Molecular Mass: 325.42796
• Monoisotopic Mass: 325.12488324
• SMILES: C(=S)(N1C(c2cnccc2)CCCC1)NC(=O)c1ccccc1
• Canonical SMILES: S=C(N1CCCCC1c1cccnc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C18H19N3OS/c22-17(14-7-2-1-3-8-14)20-18(23)21-12-5-4-10-16(21)15-9-6-11-19-13-15/h1-3,6-9,11,13,16H,4-5,10,12H2,(H,20,22,23)
• InChIKey: DMBUIFMXQQFLAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-3-yl)piperidine-1-carbothioyl]benzamide
• IUPAC Traditional name: N-[2-(pyridin-3-yl)piperidine-1-carbothioyl]benzamide

Database IDs

• PubChem SID: 164242179
• PubChem CID: 3335927

CALCULATED PROPERTIES

• Acid pKa: 13.867033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1644766
• LogD (pH = 7.4): 3.2321506
• Log P: 3.2331045
• Molar Refractivity: 95.4312 cm^3
• Polarizability: 36.75607 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds