phenethyl 4-[(2-methyl-5-nitro-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: phenethyl 4-[(2-methyl-5-nitro-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[(2-methyl-5-nitro-phenyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[(2-methyl-5-nitroanilino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[(2-methyl-5-nitrophenyl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-keto-4-[(2-methyl-5-nitro-phenyl)thiocarbamoylamino]butyric acid phenethyl ester Formula: C20H21N3O5S MolecularWeight: 415.46284

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=S)NC(=O)CCC(=O)OCCC2=CC=CC=C2

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=S)NC(=O)CCC(=O)OCCC2=CC=CC=C2

InChI

InChI=1S/C20H21N3O5S/c1-14-7-8-16(23(26)27)13-17(14)21-20(29)22-18(24)9-10-19(25)28-12-11-15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H2,21,22,24,29)