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

Systemtic Name: N-(3-methoxypropyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide Openeye Name: N-(3-methoxypropyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide CAS Name: N-(3-methoxypropyl)-2-[[[[(E)-3-(3-nitrophenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]benzamide IUPAC Name: N-(3-methoxypropyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzamide Traditional Name: N-(3-methoxypropyl)-2-[[(E)-3-(3-nitrophenyl)acryloyl]thiocarbamoylamino]benzamide Formula: C21H22N4O5S MolecularWeight: 442.48818

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N4O5S/c1-30-13-5-12-22-20(27)17-8-2-3-9-18(17)23-21(31)24-19(26)11-10-15-6-4-7-16(14-15)25(28)29/h2-4,6-11,14H,5,12-13H2,1H3,(H,22,27)(H2,23,24,26,31)/b11-10+