2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetohydrazide

• ChemBase ID: 239795
• Molecular Formular: C10H12N4OS
• Molecular Mass: 236.29348
• Monoisotopic Mass: 236.07318202
• SMILES: c1(nc2c(n1C)cccc2)SCC(=O)NN
• Canonical SMILES: NNC(=O)CSc1nc2c(n1C)cccc2
• InChI: InChI=1S/C10H12N4OS/c1-14-8-5-3-2-4-7(8)12-10(14)16-6-9(15)13-11/h2-5H,6,11H2,1H3,(H,13,15)
• InChIKey: UHWHQDQKALGFDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00519424
• PubChem SID: 164295705
• PubChem CID: 668453

CALCULATED PROPERTIES

• Acid pKa: 12.494586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.84169084
• LogD (pH = 7.4): 0.8586552
• Log P: 0.8588783
• Molar Refractivity: 64.6359 cm^3
• Polarizability: 25.788332 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.67

Product Information

• Purity: 95%