[(4-bromophenyl)methyl]thiourea

• ChemBase ID: 248962
• Molecular Formular: C8H9BrN2S
• Molecular Mass: 245.13946
• Monoisotopic Mass: 243.9669813
• SMILES: C(=S)(NCc1ccc(Br)cc1)N
• Canonical SMILES: NC(=S)NCc1ccc(cc1)Br
• InChI: InChI=1S/C8H9BrN2S/c9-7-3-1-6(2-4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)
• InChIKey: QGVQYFXSPFPZCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromophenyl)methyl]thiourea
• IUPAC Traditional name: (4-bromophenyl)methylthiourea
• Synonyms: [(4-bromophenyl)methyl]thiourea

Database IDs

• MDL Number: MFCD14648215
• PubChem SID: 164304872
• PubChem CID: 19856914

CALCULATED PROPERTIES

• Acid pKa: 14.067696
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.2429373
• LogD (pH = 7.4): 2.2429373
• Log P: 2.2429376
• Molar Refractivity: 58.2656 cm^3
• Polarizability: 22.439188 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.937

Product Information

• Purity: 95%