3-amino-1-(4-bromo-2,6-dimethylphenyl)thiourea

• ChemBase ID: 52054
• Molecular Formular: C9H12BrN3S
• Molecular Mass: 274.18068
• Monoisotopic Mass: 272.9935304
• SMILES: NNC(=S)Nc1c(cc(cc1C)Br)C
• Canonical SMILES: NNC(=S)Nc1c(C)cc(cc1C)Br
• InChI: InChI=1S/C9H12BrN3S/c1-5-3-7(10)4-6(2)8(5)12-9(14)13-11/h3-4H,11H2,1-2H3,(H2,12,13,14)
• InChIKey: DILNFZLORSLUJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-bromo-2,6-dimethylphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(4-bromo-2,6-dimethylphenyl)thiourea
• Synonyms: 4-(4-Bromo-2,6-dimethylphenyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 122813-72-3
• MDL Number: MFCD00060579
• PubChem SID: 162056817
• PubChem CID: 2735561

CALCULATED PROPERTIES

• Acid pKa: 9.470888
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 3.2600293
• LogD (pH = 7.4): 3.26283
• Log P: 3.2663999
• Molar Refractivity: 69.7779 cm^3
• Polarizability: 25.557005 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-177°C; 181-183°C (dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false