5-propylthiophene-3-carbohydrazide

• ChemBase ID: 27284
• Molecular Formular: C8H12N2OS
• Molecular Mass: 184.25868
• Monoisotopic Mass: 184.06703401
• SMILES: c1(cc(sc1)CCC)C(=O)NN
• Canonical SMILES: CCCc1scc(c1)C(=O)NN
• InChI: InChI=1S/C8H12N2OS/c1-2-3-7-4-6(5-12-7)8(11)10-9/h4-5H,2-3,9H2,1H3,(H,10,11)
• InChIKey: BMMHKZYRYCKHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propylthiophene-3-carbohydrazide
• IUPAC Traditional name: 5-propylthiophene-3-carbohydrazide
• Synonyms: 5-Propylthiophene-3-carbohydrazide

Database IDs

• CAS Number: 438215-42-0
• MDL Number: MFCD03419853
• PubChem SID: 160990591
• PubChem CID: 3387958

CALCULATED PROPERTIES

• Acid pKa: 14.522982
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8420829
• LogD (pH = 7.4): 1.8428408
• Log P: 1.8428506
• Molar Refractivity: 50.9076 cm^3
• Polarizability: 18.719946 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false