3-amino-1-(4-bromophenyl)thiourea

• ChemBase ID: 52056
• Molecular Formular: C7H8BrN3S
• Molecular Mass: 246.12752
• Monoisotopic Mass: 244.96223027
• SMILES: NNC(=S)Nc1ccc(cc1)Br
• Canonical SMILES: NNC(=S)Nc1ccc(cc1)Br
• InChI: InChI=1S/C7H8BrN3S/c8-5-1-3-6(4-2-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
• InChIKey: ACKSCWQUPJXVIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-bromophenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(4-bromophenyl)thiourea
• Synonyms: 4-(4-Bromophenyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 2646-31-3
• MDL Number: MFCD00060578
• PubChem SID: 162056819
• PubChem CID: 2735617

CALCULATED PROPERTIES

• Acid pKa: 9.50371
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.2331889
• LogD (pH = 7.4): 2.2362401
• Log P: 2.2395573
• Molar Refractivity: 59.6955 cm^3
• Polarizability: 22.051407 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-182°C (dec); 182-182(dec.)°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false