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

• ChemBase ID: 194523
• Molecular Formular: C18H19N3OS2
• Molecular Mass: 357.49296
• Monoisotopic Mass: 357.09695424
• SMILES: C(=S)(N1C(c2cnccc2)CCCC1)NC(=O)/C=C/c1sccc1
• Canonical SMILES: O=C(NC(=S)N1CCCCC1c1cccnc1)/C=C/c1cccs1
• InChI: InChI=1S/C18H19N3OS2/c22-17(9-8-15-6-4-12-24-15)20-18(23)21-11-2-1-7-16(21)14-5-3-10-19-13-14/h3-6,8-10,12-13,16H,1-2,7,11H2,(H,20,22,23)/b9-8+
• InChIKey: HGYVQVIQIILDSI-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250433
• PubChem CID: 5934661

CALCULATED PROPERTIES

• Acid pKa: 9.880594
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.582598
• LogD (pH = 7.4): 3.6488724
• Log P: 3.6512434
• Molar Refractivity: 102.0668 cm^3
• Polarizability: 39.13209 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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