N-phenyl-2-(pyridin-3-yl)piperidine-1-carbothioamide

• ChemBase ID: 185747
• Molecular Formular: C17H19N3S
• Molecular Mass: 297.41786
• Monoisotopic Mass: 297.12996862
• SMILES: C(=S)(N1C(c2cnccc2)CCCC1)Nc1ccccc1
• Canonical SMILES: S=C(N1CCCCC1c1cccnc1)Nc1ccccc1
• InChI: InChI=1S/C17H19N3S/c21-17(19-15-8-2-1-3-9-15)20-12-5-4-10-16(20)14-7-6-11-18-13-14/h1-3,6-9,11,13,16H,4-5,10,12H2,(H,19,21)
• InChIKey: IYRYZPHOBLEAJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241657
• PubChem CID: 2815002

CALCULATED PROPERTIES

• Acid pKa: 9.355704
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.562881
• LogD (pH = 7.4): 3.626069
• Log P: 3.6315663
• Molar Refractivity: 91.6499 cm^3
• Polarizability: 35.087643 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds