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

• ChemBase ID: 26682
• Molecular Formular: C16H18N2S
• Molecular Mass: 270.39252
• Monoisotopic Mass: 270.11906959
• SMILES: c1(c(sc(c1c1ccc(cc1)CC(C)C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)sc(c1c1ccc(cc1)CC(C)C)C
• InChI: InChI=1S/C16H18N2S/c1-10(2)8-12-4-6-13(7-5-12)15-11(3)19-16(18)14(15)9-17/h4-7,10H,8,18H2,1-3H3
• InChIKey: XYYGRLZKMGSDBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 861408-82-4
• MDL Number: MFCD02854890
• PubChem SID: 160989989
• PubChem CID: 3681688

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: 31.981718 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