1-(2-methylphenyl)-5-(3-nitrophenyl)-1H-imidazole-2-thiol

• ChemBase ID: 116717
• Molecular Formular: C16H13N3O2S
• Molecular Mass: 311.35832
• Monoisotopic Mass: 311.07284767
• SMILES: n1(c(cnc1S)c1cc([N+](=O)[O-])ccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1c(S)ncc1c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C16H13N3O2S/c1-11-5-2-3-8-14(11)18-15(10-17-16(18)22)12-6-4-7-13(9-12)19(20)21/h2-10H,1H3,(H,17,22)
• InChIKey: RTNJRWGIPZJJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-5-(3-nitrophenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(2-methylphenyl)-5-(3-nitrophenyl)imidazole-2-thiol
• Synonyms: 1-(2-methylphenyl)-5-(3-nitrophenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11986829
• PubChem SID: 162101599
• PubChem CID: 33678954

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 4.066635
• LogD (pH = 7.4): 3.9832702
• Log P: 4.1261
• Molar Refractivity: 98.8691 cm^3
• Polarizability: 35.053726 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.7954545
• H Acceptors: 3

PROPERTIES

Physical Property

• Partition Coefficient: 4.73

Product Information

• Purity: 95+%