2-(4-octoxyphenyl)-6-oxidanylidene-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

Systemtic Name: 2-(4-octoxyphenyl)-6-oxidanylidene-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile Openeye Name: 2-(4-octoxyphenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile CAS Name: 4-mercapto-2-(4-octoxyphenyl)-6-oxo-3-phenyl-1,2-dihydropyrimidine-5-carbonitrile IUPAC Name: 2-(4-octoxyphenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile Traditional Name: 6-keto-4-mercapto-2-(4-octoxyphenyl)-3-phenyl-1,2-dihydropyrimidine-5-carbonitrile Formula: C25H29N3O2S MolecularWeight: 435.58166

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=CC=C(C=C1)C2NC(=O)C(=C(N2C3=CC=CC=C3)S)C#N

Isomeric SMILES

CCCCCCCCOC1=CC=C(C=C1)C2NC(=O)C(=C(N2C3=CC=CC=C3)S)C#N

InChI

InChI=1S/C25H29N3O2S/c1-2-3-4-5-6-10-17-30-21-15-13-19(14-16-21)23-27-24(29)22(18-26)25(31)28(23)20-11-8-7-9-12-20/h7-9,11-16,23,31H,2-6,10,17H2,1H3,(H,27,29)