5-methyl-4-(4-methylphenyl)thiophene-3-carbohydrazide

• ChemBase ID: 27291
• Molecular Formular: C13H14N2OS
• Molecular Mass: 246.32806
• Monoisotopic Mass: 246.08268408
• SMILES: c1(c(c(sc1)C)c1ccc(cc1)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1csc(c1c1ccc(cc1)C)C
• InChI: InChI=1S/C13H14N2OS/c1-8-3-5-10(6-4-8)12-9(2)17-7-11(12)13(16)15-14/h3-7H,14H2,1-2H3,(H,15,16)
• InChIKey: GOFAEMWYFMPWRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(4-methylphenyl)thiophene-3-carbohydrazide
• IUPAC Traditional name: 5-methyl-4-(4-methylphenyl)thiophene-3-carbohydrazide
• Synonyms: 5-Methyl-4-(4-methylphenyl)thiophene-3-carbohydrazide

Database IDs

• CAS Number: 884497-35-2
• MDL Number: MFCD03419885
• PubChem SID: 160990598
• PubChem CID: 3740031

CALCULATED PROPERTIES

• Acid pKa: 15.002924
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1136432
• LogD (pH = 7.4): 3.1143508
• Log P: 3.1143599
• Molar Refractivity: 71.96 cm^3
• Polarizability: 27.721865 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