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

• ChemBase ID: 239791
• Molecular Formular: C11H14N4OS
• Molecular Mass: 250.32006
• Monoisotopic Mass: 250.08883209
• SMILES: c1(nc2c(n1CC)cccc2)SCC(=O)NN
• Canonical SMILES: NNC(=O)CSc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C11H14N4OS/c1-2-15-9-6-4-3-5-8(9)13-11(15)17-7-10(16)14-12/h3-6H,2,7,12H2,1H3,(H,14,16)
• InChIKey: NRJNEXPSNGEEHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01914720
• PubChem SID: 164295701
• PubChem CID: 876974

CALCULATED PROPERTIES

• Acid pKa: 12.568109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1992823
• LogD (pH = 7.4): 1.2154739
• Log P: 1.2156863
• Molar Refractivity: 69.3845 cm^3
• Polarizability: 27.630817 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.199

Product Information

• Purity: 95%