2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carbonitrile

• ChemBase ID: 26249
• Molecular Formular: C15H16N2S
• Molecular Mass: 256.36594
• Monoisotopic Mass: 256.10341952
• SMILES: c1(c(sc(c1c1ccc(cc1)CCC)C)N)C#N
• Canonical SMILES: CCCc1ccc(cc1)c1c(C)sc(c1C#N)N
• InChI: InChI=1S/C15H16N2S/c1-3-4-11-5-7-12(8-6-11)14-10(2)18-15(17)13(14)9-16/h5-8H,3-4,17H2,1-2H3
• InChIKey: RBANQTNMICYSAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carbonitrile
• Synonyms: 2-Amino-5-methyl-4-(4-propylphenyl)thiophene-3-carbonitrile

Database IDs

• CAS Number: 519016-79-6
• MDL Number: MFCD02245113
• PubChem SID: 160989556
• PubChem CID: 672396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.642499
• LogD (pH = 7.4): 4.642499
• Log P: 4.642499
• Molar Refractivity: 77.1814 cm^3
• Polarizability: 30.135527 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