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

Systemtic Name: 5-butyl-2-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]-6-phenyl-1,3-diazinan-4-one Openeye Name: 5-butyl-2-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]-6-phenyl-hexahydropyrimidin-4-one CAS Name: 5-butyl-2-[(4-methoxy-3-nitrophenyl)methylthio]-6-phenyl-1,3-diazinan-4-one IUPAC Name: 5-butyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-6-phenyl-1,3-diazinan-4-one Traditional Name: 5-butyl-2-[(4-methoxy-3-nitro-benzyl)thio]-6-phenyl-hexahydropyrimidin-4-one Formula: C22H27N3O4S MolecularWeight: 429.53248

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1C(NC(NC1=O)SCC2=CC(=C(C=C2)OC)[N+](=O)[O-])C3=CC=CC=C3

Isomeric SMILES

CCCCC1C(NC(NC1=O)SCC2=CC(=C(C=C2)OC)[N+](=O)[O-])C3=CC=CC=C3

InChI

InChI=1S/C22H27N3O4S/c1-3-4-10-17-20(16-8-6-5-7-9-16)23-22(24-21(17)26)30-14-15-11-12-19(29-2)18(13-15)25(27)28/h5-9,11-13,17,20,22-23H,3-4,10,14H2,1-2H3,(H,24,26)