N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide

Systemtic Name: N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide Openeye Name: N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide CAS Name: N-butyl-2-[[[[(E)-3-(3-nitrophenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]benzamide IUPAC Name: N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide Traditional Name: N-butyl-2-[[(E)-3-(3-nitrophenyl)acryloyl]thiocarbamoylamino]benzamide Formula: C21H22N4O4S MolecularWeight: 426.48878

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)C1=CC=CC=C1NC(=S)NC(=O)C=CC2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CCCCNC(=O)C1=CC=CC=C1NC(=S)NC(=O)/C=C/C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O4S/c1-2-3-13-22-20(27)17-9-4-5-10-18(17)23-21(30)24-19(26)12-11-15-7-6-8-16(14-15)25(28)29/h4-12,14H,2-3,13H2,1H3,(H,22,27)(H2,23,24,26,30)/b12-11+