(2E)-3-(4-bromophenyl)-N-[(E)-2-(pyridin-3-yl)piperidine-1-carbothioyl]prop-2-enamide

• ChemBase ID: 194497
• Molecular Formular: C20H20BrN3OS
• Molecular Mass: 430.3613
• Monoisotopic Mass: 429.05104528
• SMILES: C(=S)(N1C(c2cnccc2)CCCC1)NC(=O)/C=C/c1ccc(Br)cc1
• Canonical SMILES: O=C(NC(=S)N1CCCCC1c1cccnc1)/C=C/c1ccc(cc1)Br
• InChI: InChI=1S/C20H20BrN3OS/c21-17-9-6-15(7-10-17)8-11-19(25)23-20(26)24-13-2-1-5-18(24)16-4-3-12-22-14-16/h3-4,6-12,14,18H,1-2,5,13H2,(H,23,25,26)/b11-8+
• InChIKey: DLMIZNSZVJLGAH-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-bromophenyl)-N-[(E)-2-(pyridin-3-yl)piperidine-1-carbothioyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(4-bromophenyl)-N-[(E)-2-(pyridin-3-yl)piperidine-1-carbothioyl]prop-2-enamide

Database IDs

• PubChem SID: 164250407
• PubChem CID: 5925782

CALCULATED PROPERTIES

• Acid pKa: 9.883983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4384694
• LogD (pH = 7.4): 4.5047545
• Log P: 4.507115
• Molar Refractivity: 112.7997 cm^3
• Polarizability: 43.154476 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds