N-[2-(4-chlorophenyl)ethyl]-7-nitro-6-oxidanyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

Systemtic Name: N-[2-(4-chlorophenyl)ethyl]-7-nitro-6-oxidanyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide Openeye Name: N-[2-(4-chlorophenyl)ethyl]-6-hydroxy-7-nitro-3,4-dihydro-1H-isoquinoline-2-carbothioamide CAS Name: N-[2-(4-chlorophenyl)ethyl]-6-hydroxy-7-nitro-3,4-dihydro-1H-isoquinoline-2-carbothioamide IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-6-hydroxy-7-nitro-3,4-dihydro-1H-isoquinoline-2-carbothioamide Traditional Name: N-[2-(4-chlorophenyl)ethyl]-6-hydroxy-7-nitro-3,4-dihydro-1H-isoquinoline-2-carbothioamide Formula: C18H18ClN3O3S MolecularWeight: 391.87182

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC(=C(C=C21)O)[N+](=O)[O-])C(=S)NCCC3=CC=C(C=C3)Cl

Isomeric SMILES

C1CN(CC2=CC(=C(C=C21)O)[N+](=O)[O-])C(=S)NCCC3=CC=C(C=C3)Cl

InChI

InChI=1S/C18H18ClN3O3S/c19-15-3-1-12(2-4-15)5-7-20-18(26)21-8-6-13-10-17(23)16(22(24)25)9-14(13)11-21/h1-4,9-10,23H,5-8,11H2,(H,20,26)