3-(2-chloropyridine-3-carbonyl)-1-(4-methoxyphenyl)thiourea

• ChemBase ID: 79318
• Molecular Formular: C14H12ClN3O2S
• Molecular Mass: 321.78198
• Monoisotopic Mass: 321.03387532
• SMILES: N(C(=O)c1cccnc1Cl)C(=S)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=S)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C14H12ClN3O2S/c1-20-10-6-4-9(5-7-10)17-14(21)18-13(19)11-3-2-8-16-12(11)15/h2-8H,1H3,(H2,17,18,19,21)
• InChIKey: IJVJSAHDPFKKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloropyridine-3-carbonyl)-1-(4-methoxyphenyl)thiourea
• IUPAC Traditional name: 3-(2-chloropyridine-3-carbonyl)-1-(4-methoxyphenyl)thiourea
• Synonyms: N-[(2-chloro-3-pyridyl)carbonyl]-N'-(4-methoxyphenyl)thiourea

Database IDs

• MDL Number: MFCD00112040
• PubChem SID: 162044081
• PubChem CID: 2774962

CALCULATED PROPERTIES

• Acid pKa: 5.504321
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7758155
• LogD (pH = 7.4): 1.8485607
• Log P: 3.0589411
• Molar Refractivity: 87.9974 cm^3
• Polarizability: 32.747807 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true