3-(3,4-dimethoxybenzoyl)-1-[2-(pyridin-3-yl)piperidin-1-yl]thiourea

• ChemBase ID: 194518
• Molecular Formular: C20H24N4O3S
• Molecular Mass: 400.49456
• Monoisotopic Mass: 400.15691165
• SMILES: N1(NC(=S)NC(=O)c2cc(c(cc2)OC)OC)C(c2cnccc2)CCCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NC(=S)NN1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H24N4O3S/c1-26-17-9-8-14(12-18(17)27-2)19(25)22-20(28)23-24-11-4-3-7-16(24)15-6-5-10-21-13-15/h5-6,8-10,12-13,16H,3-4,7,11H2,1-2H3,(H2,22,23,25,28)
• InChIKey: ADKHXTKWJCVXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzoyl)-1-[2-(pyridin-3-yl)piperidin-1-yl]thiourea
• IUPAC Traditional name: 3-(3,4-dimethoxybenzoyl)-1-[2-(pyridin-3-yl)piperidin-1-yl]thiourea

Database IDs

• PubChem SID: 164250428
• PubChem CID: 4640257

CALCULATED PROPERTIES

• Acid pKa: 12.003748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3392003
• LogD (pH = 7.4): 2.3396883
• Log P: 2.3397043
• Molar Refractivity: 111.6576 cm^3
• Polarizability: 43.213505 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