5-methyl-4-phenylthiophene-3-carbohydrazide

• ChemBase ID: 27290
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: c1(c(c(sc1)C)c1ccccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1csc(c1c1ccccc1)C
• InChI: InChI=1S/C12H12N2OS/c1-8-11(9-5-3-2-4-6-9)10(7-16-8)12(15)14-13/h2-7H,13H2,1H3,(H,14,15)
• InChIKey: KGAMHXSRDCLOAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-phenylthiophene-3-carbohydrazide
• IUPAC Traditional name: 5-methyl-4-phenylthiophene-3-carbohydrazide
• Synonyms: 5-Methyl-4-phenylthiophene-3-carbohydrazide

Database IDs

• CAS Number: 438216-06-9
• MDL Number: MFCD03419884
• PubChem SID: 160990597
• PubChem CID: 3614438

CALCULATED PROPERTIES

• Acid pKa: 14.994541
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6002219
• LogD (pH = 7.4): 2.6009295
• Log P: 2.6009386
• Molar Refractivity: 66.9188 cm^3
• Polarizability: 25.957813 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false