2-amino-5-methyl-4-(4-methylphenyl)thiophene-3-carbonitrile

• ChemBase ID: 26681
• Molecular Formular: C13H12N2S
• Molecular Mass: 228.31278
• Monoisotopic Mass: 228.07211939
• SMILES: c1(c(sc(c1c1ccc(cc1)C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)sc(c1c1ccc(cc1)C)C
• InChI: InChI=1S/C13H12N2S/c1-8-3-5-10(6-4-8)12-9(2)16-13(15)11(12)7-14/h3-6H,15H2,1-2H3
• InChIKey: RHICPTFVQDHWOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methyl-4-(4-methylphenyl)thiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-methyl-4-(4-methylphenyl)thiophene-3-carbonitrile
• Synonyms: 2-Amino-5-methyl-4-(4-methylphenyl)thiophene-3-carbonitrile

Database IDs

• CAS Number: 438613-84-4
• MDL Number: MFCD02609653
• PubChem SID: 160989988
• PubChem CID: 672392

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7533615
• LogD (pH = 7.4): 3.7533615
• Log P: 3.7533615
• Molar Refractivity: 67.9794 cm^3
• Polarizability: 26.444023 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false