(2-bromo-4-fluorophenyl)thiourea

• ChemBase ID: 44578
• Molecular Formular: C7H6BrFN2S
• Molecular Mass: 249.1033432
• Monoisotopic Mass: 247.94190942
• SMILES: C(=S)(Nc1c(cc(cc1)F)Br)N
• Canonical SMILES: NC(=S)Nc1ccc(cc1Br)F
• InChI: InChI=1S/C7H6BrFN2S/c8-5-3-4(9)1-2-6(5)11-7(10)12/h1-3H,(H3,10,11,12)
• InChIKey: DDCWFQALPPXVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09027194
• PubChem SID: 162049341
• PubChem CID: 24213898

CALCULATED PROPERTIES

• Acid pKa: 9.238757
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.6786592
• LogD (pH = 7.4): 2.672798
• Log P: 2.6787348
• Molar Refractivity: 55.4278 cm^3
• Polarizability: 20.421705 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165 °C; 163-165°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%