2-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-3-carbonitrile

• ChemBase ID: 26683
• Molecular Formular: C14H14N2S
• Molecular Mass: 242.33936
• Monoisotopic Mass: 242.08776946
• SMILES: c1(c(c(sc1N)C)c1cc(c(cc1)C)C)C#N
• Canonical SMILES: N#Cc1c(N)sc(c1c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C14H14N2S/c1-8-4-5-11(6-9(8)2)13-10(3)17-14(16)12(13)7-15/h4-6H,16H2,1-3H3
• InChIKey: DCBPEHRUEMDNGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-3-carbonitrile
• Synonyms: 2-Amino-4-(3,4-dimethylphenyl)-5-methylthiophene-3-carbonitrile

Database IDs

• CAS Number: 438219-18-2
• MDL Number: MFCD02854878
• PubChem SID: 160989990
• PubChem CID: 672390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2667828
• LogD (pH = 7.4): 4.2667828
• Log P: 4.2667828
• Molar Refractivity: 73.0206 cm^3
• Polarizability: 28.209875 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false