1-benzoyl-3-[4-bromo-2-(trifluoromethyl)phenyl]thiourea

• ChemBase ID: 93776
• Molecular Formular: C15H10BrF3N2OS
• Molecular Mass: 403.2169096
• Monoisotopic Mass: 401.96493061
• SMILES: N(C(=S)Nc1c(cc(cc1)Br)C(F)(F)F)C(=O)c1ccccc1
• Canonical SMILES: S=C(Nc1ccc(cc1C(F)(F)F)Br)NC(=O)c1ccccc1
• InChI: InChI=1S/C15H10BrF3N2OS/c16-10-6-7-12(11(8-10)15(17,18)19)20-14(23)21-13(22)9-4-2-1-3-5-9/h1-8H,(H2,20,21,22,23)
• InChIKey: GNFOLKYHKRLYED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-3-[4-bromo-2-(trifluoromethyl)phenyl]thiourea
• IUPAC Traditional name: 1-benzoyl-3-[4-bromo-2-(trifluoromethyl)phenyl]thiourea
• Synonyms: 1-Benzoyl-3-[4-bromo-2-(trifluoromethyl)phenyl]thiourea 97%

Database IDs

• MDL Number: MFCD07368704
• PubChem SID: 162080442
• PubChem CID: 2783391

CALCULATED PROPERTIES

• Acid pKa: 5.2109394
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.826152
• LogD (pH = 7.4): 4.0041976
• Log P: 5.2566643
• Molar Refractivity: 91.4215 cm^3
• Polarizability: 33.143314 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 159-161°C

Safety Information

• Storage Warning: Irritant