2-amino-5-methyl-4-[4-(propan-2-yl)phenyl]thiophene-3-carbonitrile

• ChemBase ID: 26679
• Molecular Formular: C15H16N2S
• Molecular Mass: 256.36594
• Monoisotopic Mass: 256.10341952
• SMILES: c1(c(sc(c1c1ccc(cc1)C(C)C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)sc(c1c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C15H16N2S/c1-9(2)11-4-6-12(7-5-11)14-10(3)18-15(17)13(14)8-16/h4-7,9H,17H2,1-3H3
• InChIKey: NIELXFAAYLXVMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methyl-4-[4-(propan-2-yl)phenyl]thiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(4-isopropylphenyl)-5-methylthiophene-3-carbonitrile
• Synonyms: 2-Amino-4-(4-isopropylphenyl)-5-methylthiophene-3-carbonitrile

Database IDs

• CAS Number: 519016-80-9
• MDL Number: MFCD02609515
• PubChem SID: 160989986
• PubChem CID: 672393

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.484949
• LogD (pH = 7.4): 4.484949
• Log P: 4.484949
• Molar Refractivity: 77.129 cm^3
• Polarizability: 30.134935 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false