2-({1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)acetohydrazide

• ChemBase ID: 239805
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(n(c2c(n1)cccc2)Cc1ccc(cc1)C)SCC(=O)NN
• Canonical SMILES: NNC(=O)CSc1nc2c(n1Cc1ccc(cc1)C)cccc2
• InChI: InChI=1S/C17H18N4OS/c1-12-6-8-13(9-7-12)10-21-15-5-3-2-4-14(15)19-17(21)23-11-16(22)20-18/h2-9H,10-11,18H2,1H3,(H,20,22)
• InChIKey: KMYZRZCLOCGJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)acetohydrazide
• IUPAC Traditional name: 2-({1-[(4-methylphenyl)methyl]-1,3-benzodiazol-2-yl}sulfanyl)acetohydrazide
• Synonyms: 2-({1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)acetohydrazide

Database IDs

• MDL Number: MFCD07364287
• PubChem SID: 164295715
• PubChem CID: 16637094

CALCULATED PROPERTIES

• Acid pKa: 12.573051
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.081521
• LogD (pH = 7.4): 3.0965755
• Log P: 3.096773
• Molar Refractivity: 94.2897 cm^3
• Polarizability: 37.165016 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.687

Product Information

• Purity: 95%