2-amino-4-(4-phenylphenyl)thiophene-3-carbonitrile

• ChemBase ID: 306444
• Molecular Formular: C17H12N2S
• Molecular Mass: 276.35558
• Monoisotopic Mass: 276.07211939
• SMILES: c1(c(csc1N)c1ccc(cc1)c1ccccc1)C#N
• Canonical SMILES: N#Cc1c(N)scc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C17H12N2S/c18-10-15-16(11-20-17(15)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,11H,19H2
• InChIKey: PHJJRYQRHWIEFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(4-phenylphenyl)thiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(4-phenylphenyl)thiophene-3-carbonitrile
• Synonyms: 2-amino-4-biphenyl-4-ylthiophene-3-carbonitrile

Database IDs

• CAS Number: 519016-83-2
• MDL Number: MFCD02244583

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.241305
• LogD (pH = 7.4): 4.241305
• Log P: 4.241305
• Molar Refractivity: 83.0181 cm^3
• Polarizability: 33.974922 Å^3
• Polar Surface Area: 49.81 Å^2