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

Systemtic Name: 3-methyl-N-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]butanamide Openeye Name: 3-methyl-N-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]butanamide CAS Name: 3-methyl-N-[4-[[[[(E)-3-(4-nitrophenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]phenyl]butanamide IUPAC Name: 3-methyl-N-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]butanamide Traditional Name: 3-methyl-N-[4-[[(E)-3-(4-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=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C21H22N4O4S/c1-14(2)13-20(27)22-16-6-8-17(9-7-16)23-21(30)24-19(26)12-5-15-3-10-18(11-4-15)25(28)29/h3-12,14H,13H2,1-2H3,(H,22,27)(H2,23,24,26,30)/b12-5+