1-benzothiophene-3-carbohydrazide

• ChemBase ID: 27124
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: c1(csc2c1cccc2)C(=O)NN
• Canonical SMILES: NNC(=O)c1csc2c1cccc2
• InChI: InChI=1S/C9H8N2OS/c10-11-9(12)7-5-13-8-4-2-1-3-6(7)8/h1-5H,10H2,(H,11,12)
• InChIKey: WISUPLDFMRTYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-3-carbohydrazide
• IUPAC Traditional name: 1-benzothiophene-3-carbohydrazide
• Synonyms: 1-Benzothiophene-3-carbohydrazide

Database IDs

• CAS Number: 78676-34-3
• MDL Number: MFCD02177147
• PubChem SID: 160990431
• PubChem CID: 3837635

CALCULATED PROPERTIES

• Acid pKa: 14.824926
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4027269
• LogD (pH = 7.4): 1.4034263
• Log P: 1.4034352
• Molar Refractivity: 52.9606 cm^3
• Polarizability: 20.762007 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false