2-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]-5-(3-methylbutyl)-6-phenyl-1,3-diazinan-4-one

Systemtic Name: 2-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]-5-(3-methylbutyl)-6-phenyl-1,3-diazinan-4-one Openeye Name: 5-isopentyl-2-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]-6-phenyl-hexahydropyrimidin-4-one CAS Name: 2-[(4-methoxy-3-nitrophenyl)methylthio]-5-(3-methylbutyl)-6-phenyl-1,3-diazinan-4-one IUPAC Name: 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-(3-methylbutyl)-6-phenyl-1,3-diazinan-4-one Traditional Name: 5-isoamyl-2-[(4-methoxy-3-nitro-benzyl)thio]-6-phenyl-hexahydropyrimidin-4-one Formula: C23H29N3O4S MolecularWeight: 443.55906

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCC1C(NC(NC1=O)SCC2=CC(=C(C=C2)OC)[N+](=O)[O-])C3=CC=CC=C3

Isomeric SMILES

CC(C)CCC1C(NC(NC1=O)SCC2=CC(=C(C=C2)OC)[N+](=O)[O-])C3=CC=CC=C3

InChI

InChI=1S/C23H29N3O4S/c1-15(2)9-11-18-21(17-7-5-4-6-8-17)24-23(25-22(18)27)31-14-16-10-12-20(30-3)19(13-16)26(28)29/h4-8,10,12-13,15,18,21,23-24H,9,11,14H2,1-3H3,(H,25,27)