2-amino-4-(4-butylphenyl)thiophene-3-carbonitrile

• ChemBase ID: 26685
• Molecular Formular: C15H16N2S
• Molecular Mass: 256.36594
• Monoisotopic Mass: 256.10341952
• SMILES: c1(c(csc1N)c1ccc(cc1)CCCC)C#N
• Canonical SMILES: CCCCc1ccc(cc1)c1csc(c1C#N)N
• InChI: InChI=1S/C15H16N2S/c1-2-3-4-11-5-7-12(8-6-11)14-10-18-15(17)13(14)9-16/h5-8,10H,2-4,17H2,1H3
• InChIKey: LNLLHBMJPBKKNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02609520
• PubChem SID: 160989992
• PubChem CID: 1759860

CALCULATED PROPERTIES

• Acid pKa: 19.245901
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.441207
• LogD (pH = 7.4): 4.441207
• Log P: 4.441207
• Molar Refractivity: 76.7261 cm^3
• Polarizability: 30.219309 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false