2-amino-4-[4-(2-methylpropyl)phenyl]thiophene-3-carbonitrile

• ChemBase ID: 26686
• Molecular Formular: C15H16N2S
• Molecular Mass: 256.36594
• Monoisotopic Mass: 256.10341952
• SMILES: c1(c(csc1N)c1ccc(cc1)CC(C)C)C#N
• Canonical SMILES: N#Cc1c(N)scc1c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C15H16N2S/c1-10(2)7-11-3-5-12(6-4-11)14-9-18-15(17)13(14)8-16/h3-6,9-10H,7,17H2,1-2H3
• InChIKey: PRJZQZQAJFCTNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[4-(2-methylpropyl)phenyl]thiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[4-(2-methylpropyl)phenyl]thiophene-3-carbonitrile
• Synonyms: 2-Amino-4-(4-isobutylphenyl)thiophene-3-carbonitrile

Database IDs

• CAS Number: 438218-65-6
• MDL Number: MFCD02854983
• PubChem SID: 160989993
• PubChem CID: 672391

CALCULATED PROPERTIES

• Acid pKa: 19.245794
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.283657
• LogD (pH = 7.4): 4.283657
• Log P: 4.283657
• Molar Refractivity: 76.6737 cm^3
• Polarizability: 30.21919 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false