1-[(2E)-3-phenylprop-2-enoyl]-3-[2-(pyridin-3-yl)piperidin-1-yl]thiourea

• ChemBase ID: 194476
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: N1(NC(=S)NC(=O)/C=C/c2ccccc2)C(c2cnccc2)CCCC1
• Canonical SMILES: S=C(NN1CCCCC1c1cccnc1)NC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C20H22N4OS/c25-19(12-11-16-7-2-1-3-8-16)22-20(26)23-24-14-5-4-10-18(24)17-9-6-13-21-15-17/h1-3,6-9,11-13,15,18H,4-5,10,14H2,(H2,22,23,25,26)/b12-11+
• InChIKey: CQKMBJHBZQCMMP-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-enoyl]-3-[2-(pyridin-3-yl)piperidin-1-yl]thiourea
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-enoyl]-3-[2-(pyridin-3-yl)piperidin-1-yl]thiourea

Database IDs

• PubChem SID: 164250386
• PubChem CID: 5870493

CALCULATED PROPERTIES

• Acid pKa: 9.732637
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1594748
• LogD (pH = 7.4): 3.1583037
• Log P: 3.1603043
• Molar Refractivity: 108.4769 cm^3
• Polarizability: 41.92882 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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