N'-(2-cyanoacetyl)thiophene-2-carbohydrazide

• ChemBase ID: 249881
• Molecular Formular: C8H7N3O2S
• Molecular Mass: 209.22508
• Monoisotopic Mass: 209.02589748
• SMILES: C(=O)(c1sccc1)NNC(=O)CC#N
• Canonical SMILES: N#CCC(=O)NNC(=O)c1cccs1
• InChI: InChI=1S/C8H7N3O2S/c9-4-3-7(12)10-11-8(13)6-2-1-5-14-6/h1-2,5H,3H2,(H,10,12)(H,11,13)
• InChIKey: GUVUHIVKEXDRDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-cyanoacetyl)thiophene-2-carbohydrazide
• IUPAC Traditional name: N'-(2-cyanoacetyl)thiophene-2-carbohydrazide
• Synonyms: N'-(2-cyanoacetyl)thiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD01007924
• PubChem SID: 164305791
• PubChem CID: 4962767

CALCULATED PROPERTIES

• Acid pKa: 3.9799607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7564315
• LogD (pH = 7.4): -0.844534
• Log P: 0.09749543
• Molar Refractivity: 50.2156 cm^3
• Polarizability: 18.572184 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -0.306

Product Information

• Purity: 95%