methyl 4-[(4-methyl-3-nitro-phenyl)carbamothioylamino]butanoate

Systemtic Name: methyl 4-[(4-methyl-3-nitro-phenyl)carbamothioylamino]butanoate Openeye Name: methyl 4-[(4-methyl-3-nitro-phenyl)carbamothioylamino]butanoate CAS Name: 4-[[(4-methyl-3-nitroanilino)-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[(4-methyl-3-nitrophenyl)carbamothioylamino]butanoate Traditional Name: 4-[(4-methyl-3-nitro-phenyl)thiocarbamoylamino]butyric acid methyl ester Formula: C13H17N3O4S MolecularWeight: 311.35678

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=S)NCCCC(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=S)NCCCC(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C13H17N3O4S/c1-9-5-6-10(8-11(9)16(18)19)15-13(21)14-7-3-4-12(17)20-2/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,21)