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

• ChemBase ID: 191927
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: C(=S)(N1C(c2cnccc2)CCCC1)NC(=O)c1cnccc1
• Canonical SMILES: S=C(N1CCCCC1c1cccnc1)NC(=O)c1cccnc1
• InChI: InChI=1S/C17H18N4OS/c22-16(14-6-4-9-19-12-14)20-17(23)21-10-2-1-7-15(21)13-5-3-8-18-11-13/h3-6,8-9,11-12,15H,1-2,7,10H2,(H,20,22,23)
• InChIKey: WGWZJMFTEHBPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247837
• PubChem CID: 3666158

CALCULATED PROPERTIES

• Acid pKa: 13.503458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.942132
• LogD (pH = 7.4): 2.0144186
• Log P: 2.0154321
• Molar Refractivity: 93.2743 cm^3
• Polarizability: 35.850044 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds