3-[2-(pyridin-3-yl)piperidin-1-yl]-1-(pyridine-3-carbonyl)thiourea

• ChemBase ID: 192297
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: N(C(=S)NN1C(c2cnccc2)CCCC1)C(=O)c1cnccc1
• Canonical SMILES: S=C(NN1CCCCC1c1cccnc1)NC(=O)c1cccnc1
• InChI: InChI=1S/C17H19N5OS/c23-16(14-6-4-9-19-12-14)20-17(24)21-22-10-2-1-7-15(22)13-5-3-8-18-11-13/h3-6,8-9,11-12,15H,1-2,7,10H2,(H2,20,21,23,24)
• InChIKey: QQMRZAVRNXAHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(pyridin-3-yl)piperidin-1-yl]-1-(pyridine-3-carbonyl)thiourea
• IUPAC Traditional name: 3-[2-(pyridin-3-yl)piperidin-1-yl]-1-(pyridine-3-carbonyl)thiourea

Database IDs

• PubChem SID: 164248207
• PubChem CID: 3682840

CALCULATED PROPERTIES

• Acid pKa: 11.972477
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4322776
• LogD (pH = 7.4): 1.4372994
• Log P: 1.4373744
• Molar Refractivity: 96.5743 cm^3
• Polarizability: 37.278454 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds