(4-bromo-2-fluorophenyl)thiourea

• ChemBase ID: 280274
• Molecular Formular: C7H6BrFN2S
• Molecular Mass: 249.1033432
• Monoisotopic Mass: 247.94190942
• SMILES: C(=S)(Nc1c(cc(cc1)Br)F)N
• Canonical SMILES: NC(=S)Nc1ccc(cc1F)Br
• InChI: InChI=1S/C7H6BrFN2S/c8-4-1-2-6(5(9)3-4)11-7(10)12/h1-3H,(H3,10,11,12)
• InChIKey: GOWRWGYTXLKMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2-fluorophenyl)thiourea
• IUPAC Traditional name: 4-bromo-2-fluorophenylthiourea
• Synonyms: 1-(4-Bromo-2-fluorophenyl)thiourea; N-(4-bromo-2-fluorophenyl)thiourea

Database IDs

• CAS Number: 930396-07-9
• MDL Number: MFCD09702294
• PubChem SID: 180665805
• PubChem CID: 16228931

CALCULATED PROPERTIES

• Acid pKa: 9.255047
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.6786623
• LogD (pH = 7.4): 2.6730154
• Log P: 2.6787348
• Molar Refractivity: 55.4278 cm^3
• Polarizability: 20.418 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.709

Product Information

• Purity: 95%; 95+%