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

Systemtic Name: methyl 4-[(2-methoxy-5-nitro-phenyl)carbamothioylamino]butanoate Openeye Name: methyl 4-[(2-methoxy-5-nitro-phenyl)carbamothioylamino]butanoate CAS Name: 4-[[(2-methoxy-5-nitroanilino)-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[(2-methoxy-5-nitrophenyl)carbamothioylamino]butanoate Traditional Name: 4-[(2-methoxy-5-nitro-phenyl)thiocarbamoylamino]butyric acid methyl ester Formula: C13H17N3O5S MolecularWeight: 327.35618

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)[N+](=O)[O-])NC(=S)NCCCC(=O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)[N+](=O)[O-])NC(=S)NCCCC(=O)OC

InChI

InChI=1S/C13H17N3O5S/c1-20-11-6-5-9(16(18)19)8-10(11)15-13(22)14-7-3-4-12(17)21-2/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,22)