3-(2,5-dichloropyridine-3-carbonyl)-1-(4-methoxyphenyl)thiourea

• ChemBase ID: 86772
• Molecular Formular: C14H11Cl2N3O2S
• Molecular Mass: 356.22704
• Monoisotopic Mass: 354.99490297
• SMILES: N(C(=O)c1cc(cnc1Cl)Cl)C(=S)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=S)NC(=O)c1cc(Cl)cnc1Cl
• InChI: InChI=1S/C14H11Cl2N3O2S/c1-21-10-4-2-9(3-5-10)18-14(22)19-13(20)11-6-8(15)7-17-12(11)16/h2-7H,1H3,(H2,18,19,20,22)
• InChIKey: YFBIUMIFEASXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dichloropyridine-3-carbonyl)-1-(4-methoxyphenyl)thiourea
• IUPAC Traditional name: 3-(2,5-dichloropyridine-3-carbonyl)-1-(4-methoxyphenyl)thiourea
• Synonyms: N-[(2,5-dichloro-3-pyridyl)carbonyl]-N'-(4-methoxyphenyl)thiourea

Database IDs

• MDL Number: MFCD00275110
• PubChem SID: 162073888
• PubChem CID: 44119091

CALCULATED PROPERTIES

• Acid pKa: 5.5031824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.37856
• LogD (pH = 7.4): 2.4522219
• Log P: 3.6629858
• Molar Refractivity: 92.8022 cm^3
• Polarizability: 34.670063 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true