N,2-bis(pyridin-3-yl)piperidine-1-carbothioamide

• ChemBase ID: 219746
• Molecular Formular: C16H18N4S
• Molecular Mass: 298.40592
• Monoisotopic Mass: 298.1252176
• SMILES: C(=S)(N1C(c2cnccc2)CCCC1)Nc1cnccc1
• Canonical SMILES: S=C(N1CCCCC1c1cccnc1)Nc1cccnc1
• InChI: InChI=1S/C16H18N4S/c21-16(19-14-6-4-9-18-12-14)20-10-2-1-7-15(20)13-5-3-8-17-11-13/h3-6,8-9,11-12,15H,1-2,7,10H2,(H,19,21)
• InChIKey: JSYOLGLOHFYQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-bis(pyridin-3-yl)piperidine-1-carbothioamide
• IUPAC Traditional name: N,2-bis(pyridin-3-yl)piperidine-1-carbothioamide

Database IDs

• PubChem SID: 164275656
• PubChem CID: 16409638

CALCULATED PROPERTIES

• Acid pKa: 9.2168255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3135738
• LogD (pH = 7.4): 2.406277
• Log P: 2.413894
• Molar Refractivity: 89.493 cm^3
• Polarizability: 34.162777 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds