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

• ChemBase ID: 194111
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: N1(NC(=S)NC(=O)c2occc2)C(c2cnccc2)CCCC1
• Canonical SMILES: S=C(NC(=O)c1ccco1)NN1CCCCC1c1cccnc1
• InChI: InChI=1S/C16H18N4O2S/c21-15(14-7-4-10-22-14)18-16(23)19-20-9-2-1-6-13(20)12-5-3-8-17-11-12/h3-5,7-8,10-11,13H,1-2,6,9H2,(H2,18,19,21,23)
• InChIKey: MEIZYFADDQCYJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250021
• PubChem CID: 3541714

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7149922
• LogD (pH = 7.4): 1.7152771
• Log P: 1.7152934
• Molar Refractivity: 91.1221 cm^3
• Polarizability: 35.05276 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.885913

PROPERTIES

Product Information

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