3-benzoyl-1-(2,4-difluorophenyl)thiourea

• ChemBase ID: 93768
• Molecular Formular: C14H10F2N2OS
• Molecular Mass: 292.3038064
• Monoisotopic Mass: 292.04819039
• SMILES: N(C(=O)c1ccccc1)C(=S)Nc1c(cc(cc1)F)F
• Canonical SMILES: S=C(Nc1ccc(cc1F)F)NC(=O)c1ccccc1
• InChI: InChI=1S/C14H10F2N2OS/c15-10-6-7-12(11(16)8-10)17-14(20)18-13(19)9-4-2-1-3-5-9/h1-8H,(H2,17,18,19,20)
• InChIKey: RFOKWVVQBVMKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-1-(2,4-difluorophenyl)thiourea
• IUPAC Traditional name: 3-benzoyl-1-(2,4-difluorophenyl)thiourea
• Synonyms: 1-Benzoyl-3-(2,4-difluorophenyl)thiourea

Database IDs

• MDL Number: MFCD07368702
• PubChem SID: 162080434
• PubChem CID: 2783359

CALCULATED PROPERTIES

• Acid pKa: 5.251072
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.4874055
• LogD (pH = 7.4): 2.6475046
• Log P: 3.8954668
• Molar Refractivity: 78.2578 cm^3
• Polarizability: 28.514545 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-120°C

Safety Information

• Storage Warning: Irritant