1-(2,6-dimethoxybenzoyl)-3-[2-(pyridin-3-yl)piperidin-1-yl]thiourea

• ChemBase ID: 194118
• Molecular Formular: C20H24N4O3S
• Molecular Mass: 400.49456
• Monoisotopic Mass: 400.15691165
• SMILES: C(=O)(NC(=S)NN1C(c2cnccc2)CCCC1)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)NC(=S)NN1CCCCC1c1cccnc1)OC
• InChI: InChI=1S/C20H24N4O3S/c1-26-16-9-5-10-17(27-2)18(16)19(25)22-20(28)23-24-12-4-3-8-15(24)14-7-6-11-21-13-14/h5-7,9-11,13,15H,3-4,8,12H2,1-2H3,(H2,22,23,25,28)
• InChIKey: BHLJECARPHWWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethoxybenzoyl)-3-[2-(pyridin-3-yl)piperidin-1-yl]thiourea
• IUPAC Traditional name: 1-(2,6-dimethoxybenzoyl)-3-[2-(pyridin-3-yl)piperidin-1-yl]thiourea

Database IDs

• PubChem SID: 164250028
• PubChem CID: 3735804

CALCULATED PROPERTIES

• Acid pKa: 11.867126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3393252
• LogD (pH = 7.4): 2.339686
• Log P: 2.3397043
• Molar Refractivity: 111.6576 cm^3
• Polarizability: 43.21675 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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