1-(3,5-dichlorophenyl)-3-(2,5-dichloropyridine-3-carbonyl)thiourea

• ChemBase ID: 86771
• Molecular Formular: C13H7Cl4N3OS
• Molecular Mass: 395.09118
• Monoisotopic Mass: 392.90639358
• SMILES: N(C(=O)c1cc(cnc1Cl)Cl)C(=S)Nc1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(cc(c1)Cl)NC(=S)NC(=O)c1cc(Cl)cnc1Cl
• InChI: InChI=1S/C13H7Cl4N3OS/c14-6-1-7(15)3-9(2-6)19-13(22)20-12(21)10-4-8(16)5-18-11(10)17/h1-5H,(H2,19,20,21,22)
• InChIKey: YDCUZGHEYGBMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275109
• PubChem SID: 162073887
• PubChem CID: 2800182

CALCULATED PROPERTIES

• Acid pKa: 5.223377
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.600962
• LogD (pH = 7.4): 3.7770486
• Log P: 5.0287466
• Molar Refractivity: 95.9486 cm^3
• Polarizability: 35.984158 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false