{[(5-bromo-2-hydroxyphenyl)methylidene]amino}thiourea

• ChemBase ID: 80925
• Molecular Formular: C8H8BrN3OS
• Molecular Mass: 274.13762
• Monoisotopic Mass: 272.95714489
• SMILES: N(=C\c1cc(ccc1O)Br)/NC(=S)N
• Canonical SMILES: NC(=S)N/N=C/c1cc(Br)ccc1O
• InChI: InChI=1S/C8H8BrN3OS/c9-6-1-2-7(13)5(3-6)4-11-12-8(10)14/h1-4,13H,(H3,10,12,14)
• InChIKey: AMZRNDJCSNFEHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(5-bromo-2-hydroxyphenyl)methylidene]amino}thiourea
• IUPAC Traditional name: [(5-bromo-2-hydroxyphenyl)methylidene]aminothiourea
• Synonyms: 2-[(5-bromo-2-hydroxyphenyl)methylene]hydrazine-1-carbothioamide

Database IDs

• MDL Number: MFCD00557079
• PubChem SID: 162068044
• PubChem CID: 5708722

CALCULATED PROPERTIES

• Acid pKa: 8.330549
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.1298158
• LogD (pH = 7.4): 2.0826402
• Log P: 2.1304717
• Molar Refractivity: 63.8363 cm^3
• Polarizability: 23.861559 Å^3
• Polar Surface Area: 70.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true