methyl 4-{[2-(pyridin-3-yl)piperidine-1-carbothioyl]amino}benzoate

• ChemBase ID: 194619
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: C(=S)(N1C(c2cnccc2)CCCC1)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=S)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H21N3O2S/c1-24-18(23)14-7-9-16(10-8-14)21-19(25)22-12-3-2-6-17(22)15-5-4-11-20-13-15/h4-5,7-11,13,17H,2-3,6,12H2,1H3,(H,21,25)
• InChIKey: TVWPSPBQWZKCQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[2-(pyridin-3-yl)piperidine-1-carbothioyl]amino}benzoate
• IUPAC Traditional name: methyl 4-[2-(pyridin-3-yl)piperidine-1-carbothioylamino]benzoate

Database IDs

• PubChem SID: 164250529
• PubChem CID: 3755353

CALCULATED PROPERTIES

• Acid pKa: 9.261753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.566344
• LogD (pH = 7.4): 3.6284566
• Log P: 3.6350431
• Molar Refractivity: 103.6752 cm^3
• Polarizability: 39.46454 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds