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

• ChemBase ID: 79319
• Molecular Formular: C13H9BrClN3OS
• Molecular Mass: 370.65206
• Monoisotopic Mass: 368.9338226
• SMILES: N(C(=O)c1cccnc1Cl)C(=S)Nc1ccc(cc1)Br
• Canonical SMILES: S=C(NC(=O)c1cccnc1Cl)Nc1ccc(cc1)Br
• InChI: InChI=1S/C13H9BrClN3OS/c14-8-3-5-9(6-4-8)17-13(20)18-12(19)10-2-1-7-16-11(10)15/h1-7H,(H2,17,18,19,20)
• InChIKey: SZQFGQODEJJSLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00112088
• PubChem SID: 162044082
• PubChem CID: 2774963

CALCULATED PROPERTIES

• Log P: 3.985365
• Molar Refractivity: 89.157 cm^3
• Polarizability: 33.03362 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 5.5008173
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7005715
• LogD (pH = 7.4): 2.7743073