1-amino-4-phenyl-1H-imidazole-2-thiol

• ChemBase ID: 231078
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: n1c(n(cc1c1ccccc1)N)S
• Canonical SMILES: Nn1cc(nc1S)c1ccccc1
• InChI: InChI=1S/C9H9N3S/c10-12-6-8(11-9(12)13)7-4-2-1-3-5-7/h1-6H,10H2,(H,11,13)
• InChIKey: ZDIHAIJCTCESGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-phenyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-amino-4-phenylimidazole-2-thiol
• Synonyms: 1-Amino-4-phenyl-1H-imidazole-2-thiol

Database IDs

• CAS Number: 16218-88-5
• MDL Number: MFCD00722072
• PubChem SID: 164286988
• PubChem CID: 3745694

CALCULATED PROPERTIES

• Acid pKa: 8.213865
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6940821
• LogD (pH = 7.4): 1.6401176
• Log P: 1.6997097
• Molar Refractivity: 57.1549 cm^3
• Polarizability: 22.31408 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.754

Product Information

• Purity: 95%