4-(azepan-1-yl)-5-(4-methylphenyl)sulfanyl-benzene-1,2-dicarbonitrile

Systemtic Name: 4-(azepan-1-yl)-5-(4-methylphenyl)sulfanyl-benzene-1,2-dicarbonitrile Openeye Name: 4-(azepan-1-yl)-5-(p-tolylsulfanyl)phthalonitrile CAS Name: 4-(1-azepanyl)-5-[(4-methylphenyl)thio]benzene-1,2-dicarbonitrile IUPAC Name: 4-(azepan-1-yl)-5-(4-methylphenyl)sulfanylbenzene-1,2-dicarbonitrile Traditional Name: 4-(azepan-1-yl)-5-(p-tolylthio)phthalonitrile Formula: C21H21N3S MolecularWeight: 347.47654

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C(=C2)C#N)C#N)N3CCCCCC3

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C(=C2)C#N)C#N)N3CCCCCC3

InChI

InChI=1S/C21H21N3S/c1-16-6-8-19(9-7-16)25-21-13-18(15-23)17(14-22)12-20(21)24-10-4-2-3-5-11-24/h6-9,12-13H,2-5,10-11H2,1H3