N-(2-methoxy-4-nitro-phenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide

Systemtic Name: N-(2-methoxy-4-nitro-phenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide Openeye Name: 4-[(E)-cinnamyl]-N-(2-methoxy-4-nitro-phenyl)piperazin-4-ium-1-carbothioamide CAS Name: N-(2-methoxy-4-nitrophenyl)-4-[(E)-3-phenylprop-2-enyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: N-(2-methoxy-4-nitrophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide Traditional Name: 4-[(E)-cinnamyl]-N-(2-methoxy-4-nitro-phenyl)piperazin-4-ium-1-carbothioamide Formula: C21H25N4O3S+ MolecularWeight: 413.5132

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=S)N2CC[NH+](CC2)CC=CC3=CC=CC=C3

Isomeric SMILES

COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=S)N2CC[NH+](CC2)C/C=C/C3=CC=CC=C3

InChI

InChI=1S/C21H24N4O3S/c1-28-20-16-18(25(26)27)9-10-19(20)22-21(29)24-14-12-23(13-15-24)11-5-8-17-6-3-2-4-7-17/h2-10,16H,11-15H2,1H3,(H,22,29)/p+1/b8-5+