2-amino-4-[4-(butan-2-yl)phenyl]-5-methylthiophene-3-carbonitrile

• ChemBase ID: 306439
• Molecular Formular: C16H18N2S
• Molecular Mass: 270.39252
• Monoisotopic Mass: 270.11906959
• SMILES: c1(c(sc(c1c1ccc(cc1)C(CC)C)C)N)C#N
• Canonical SMILES: CCC(c1ccc(cc1)c1c(C)sc(c1C#N)N)C
• InChI: InChI=1S/C16H18N2S/c1-4-10(2)12-5-7-13(8-6-12)15-11(3)19-16(18)14(15)9-17/h5-8,10H,4,18H2,1-3H3
• InChIKey: JTLRHJQWMVNWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[4-(butan-2-yl)phenyl]-5-methylthiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-methyl-4-[4-(sec-butyl)phenyl]thiophene-3-carbonitrile
• Synonyms: 2-amino-4-(4-sec-butylphenyl)-5-methylthiophene-3-carbonitrile

Database IDs

• CAS Number: 884497-30-7
• MDL Number: MFCD02854889

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9295177
• LogD (pH = 7.4): 4.9295177
• Log P: 4.9295177
• Molar Refractivity: 81.73 cm^3
• Polarizability: 31.981127 Å^3
• Polar Surface Area: 49.81 Å^2