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

• ChemBase ID: 94123
• Molecular Formular: C14H10F2N2OS
• Molecular Mass: 292.3038064
• Monoisotopic Mass: 292.04819039
• SMILES: S=C(NC(=O)c1ccccc1)Nc1c(c(ccc1)F)F
• Canonical SMILES: S=C(Nc1cccc(c1F)F)NC(=O)c1ccccc1
• InChI: InChI=1S/C14H10F2N2OS/c15-10-7-4-8-11(12(10)16)17-14(20)18-13(19)9-5-2-1-3-6-9/h1-8H,(H2,17,18,19,20)
• InChIKey: FANZMKGTEDGNGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08458007
• PubChem SID: 162080778
• PubChem CID: 26985045

CALCULATED PROPERTIES

• Acid pKa: 5.173893
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.4433184
• LogD (pH = 7.4): 2.639116
• Log P: 3.8954668
• Molar Refractivity: 78.2578 cm^3
• Polarizability: 28.512707 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-143°C

Safety Information

• Storage Warning: Irritant