(3-bromophenyl)thiourea

• ChemBase ID: 87474
• Molecular Formular: C7H7BrN2S
• Molecular Mass: 231.11288
• Monoisotopic Mass: 229.95133123
• SMILES: N(c1cc(ccc1)Br)C(=S)N
• Canonical SMILES: NC(=S)Nc1cccc(c1)Br
• InChI: InChI=1S/C7H7BrN2S/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)
• InChIKey: XBRVSIPVHYWULW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromophenyl)thiourea
• IUPAC Traditional name: 3-bromophenylthiourea
• Synonyms: 1-(3-Bromophenyl)-2-thiourea; N-(3-bromophenyl)thiourea

Database IDs

• CAS Number: 21327-14-0
• MDL Number: MFCD00060440
• PubChem SID: 162074526
• PubChem CID: 2735619

CALCULATED PROPERTIES

• Acid pKa: 9.302483
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.5359678
• LogD (pH = 7.4): 2.5309012
• Log P: 2.536033
• Molar Refractivity: 55.2114 cm^3
• Polarizability: 20.613853 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-151°C
• Hydrophobicity(logP): 1.91

Product Information

• Purity: 95%