1-(2,4-dimethylphenyl)-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 261380
• Molecular Formular: C15H14N2S
• Molecular Mass: 254.35006
• Monoisotopic Mass: 254.08776946
• SMILES: c1(n(c2c(cc(cc2)C)C)c2c(n1)cccc2)S
• Canonical SMILES: Cc1ccc(c(c1)C)n1c(S)nc2c1cccc2
• InChI: InChI=1S/C15H14N2S/c1-10-7-8-13(11(2)9-10)17-14-6-4-3-5-12(14)16-15(17)18/h3-9H,1-2H3,(H,16,18)
• InChIKey: ULQZJIGJWAWSQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethylphenyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-(2,4-dimethylphenyl)-1,3-benzodiazole-2-thiol
• Synonyms: 1-(2,4-dimethylphenyl)-1H-1,3-benzodiazole-2-thiol

Database IDs

• MDL Number: MFCD11543147
• PubChem SID: 164317290
• PubChem CID: 29067734

CALCULATED PROPERTIES

• Acid pKa: 8.428154
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.672806
• LogD (pH = 7.4): 4.646886
• Log P: 4.6848
• Molar Refractivity: 87.5276 cm^3
• Polarizability: 31.632828 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 5.504

Product Information

• Purity: 95%