3-methyl-N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]butanamide

Systemtic Name: 3-methyl-N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]butanamide Openeye Name: 3-methyl-N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]butanamide CAS Name: 3-methyl-N-[4-[[[[(E)-3-(3-nitrophenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]phenyl]butanamide IUPAC Name: 3-methyl-N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]butanamide Traditional Name: 3-methyl-N-[4-[[(E)-3-(3-nitrophenyl)acryloyl]thiocarbamoylamino]phenyl]butyramide Formula: C21H22N4O4S MolecularWeight: 426.48878

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC=C(C=C1)NC(=S)NC(=O)C=CC2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CC(C)CC(=O)NC1=CC=C(C=C1)NC(=S)NC(=O)/C=C/C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O4S/c1-14(2)12-20(27)22-16-7-9-17(10-8-16)23-21(30)24-19(26)11-6-15-4-3-5-18(13-15)25(28)29/h3-11,13-14H,12H2,1-2H3,(H,22,27)(H2,23,24,26,30)/b11-6+