3-(3,5-dimethoxybenzoyl)-1-[2-(pyridin-3-yl)piperidin-1-yl]thiourea

• ChemBase ID: 194047
• Molecular Formular: C20H24N4O3S
• Molecular Mass: 400.49456
• Monoisotopic Mass: 400.15691165
• SMILES: N1(NC(=S)NC(=O)c2cc(cc(c2)OC)OC)C(c2cnccc2)CCCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NC(=S)NN1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H24N4O3S/c1-26-16-10-15(11-17(12-16)27-2)19(25)22-20(28)23-24-9-4-3-7-18(24)14-6-5-8-21-13-14/h5-6,8,10-13,18H,3-4,7,9H2,1-2H3,(H2,22,23,25,28)
• InChIKey: LUHOOCVOKARLML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethoxybenzoyl)-1-[2-(pyridin-3-yl)piperidin-1-yl]thiourea
• IUPAC Traditional name: 3-(3,5-dimethoxybenzoyl)-1-[2-(pyridin-3-yl)piperidin-1-yl]thiourea

Database IDs

• PubChem SID: 164249957
• PubChem CID: 4293207

CALCULATED PROPERTIES

• Acid pKa: 11.996114
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3392243
• LogD (pH = 7.4): 2.3396883
• Log P: 2.3397043
• Molar Refractivity: 111.6576 cm^3
• Polarizability: 43.21262 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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