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

• ChemBase ID: 250618
• Molecular Formular: C7H8BrN3S
• Molecular Mass: 246.12752
• Monoisotopic Mass: 244.96223027
• SMILES: C(=S)(Nc1cc(Br)ccc1)NN
• Canonical SMILES: NNC(=S)Nc1cccc(c1)Br
• InChI: InChI=1S/C7H8BrN3S/c8-5-2-1-3-6(4-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
• InChIKey: MAPPIIPCKZAUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(3-bromophenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(3-bromophenyl)thiourea
• Synonyms: N-(3-bromophenyl)hydrazinecarbothioamide

Database IDs

• CAS Number: 116567-17-0
• MDL Number: MFCD00041285
• PubChem SID: 164306528
• PubChem CID: 7064051

CALCULATED PROPERTIES

• Acid pKa: 9.2764
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.233161
• LogD (pH = 7.4): 2.2340295
• Log P: 2.2395573
• Molar Refractivity: 59.6955 cm^3
• Polarizability: 22.051634 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.122

Product Information

• Purity: 95%