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

Systemtic Name: 3-phenylpropyl 4-[(2-methyl-5-nitro-phenyl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[(2-methyl-5-nitro-phenyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[(2-methyl-5-nitroanilino)-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[(2-methyl-5-nitrophenyl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-keto-4-[(2-methyl-5-nitro-phenyl)thiocarbamoylamino]butyric acid 3-phenylpropyl ester Formula: C21H23N3O5S MolecularWeight: 429.48942

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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)OCCCC2=CC=CC=C2

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2

InChI

InChI=1S/C21H23N3O5S/c1-15-9-10-17(24(27)28)14-18(15)22-21(30)23-19(25)11-12-20(26)29-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,14H,5,8,11-13H2,1H3,(H2,22,23,25,30)