4-(1-methyl-1H-imidazole-2-carbonyl)quinoline-2-thiol

• ChemBase ID: 232838
• Molecular Formular: C14H11N3OS
• Molecular Mass: 269.32164
• Monoisotopic Mass: 269.06228299
• SMILES: c1(C(=O)c2c3c(nc(c2)S)cccc3)n(ccn1)C
• Canonical SMILES: Sc1nc2ccccc2c(c1)C(=O)c1nccn1C
• InChI: InChI=1S/C14H11N3OS/c1-17-7-6-15-14(17)13(18)10-8-12(19)16-11-5-3-2-4-9(10)11/h2-8H,1H3,(H,16,19)
• InChIKey: NQDFXLZXHLMHIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-imidazole-2-carbonyl)quinoline-2-thiol
• IUPAC Traditional name: 4-(1-methylimidazole-2-carbonyl)quinoline-2-thiol
• Synonyms: (2-mercaptoquinolin-4-yl)(1-methyl-1H-imidazol-2-yl)methanone

Database IDs

• MDL Number: MFCD03956427
• PubChem SID: 164288748
• PubChem CID: 2388949

CALCULATED PROPERTIES

• Acid pKa: 7.688584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7426758
• LogD (pH = 7.4): 2.588452
• Log P: 2.7606692
• Molar Refractivity: 76.2068 cm^3
• Polarizability: 30.249004 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 2.577

Product Information

• Purity: 95%