methyl 4-[2-[[2-nitro-4-(trifluoromethyl)phenyl]amino]ethylcarbamothioylamino]butanoate

Systemtic Name: methyl 4-[2-[[2-nitro-4-(trifluoromethyl)phenyl]amino]ethylcarbamothioylamino]butanoate Openeye Name: methyl 4-[2-[2-nitro-4-(trifluoromethyl)anilino]ethylcarbamothioylamino]butanoate CAS Name: 4-[[[2-[2-nitro-4-(trifluoromethyl)anilino]ethylamino]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[2-[2-nitro-4-(trifluoromethyl)anilino]ethylcarbamothioylamino]butanoate Traditional Name: 4-[2-[2-nitro-4-(trifluoromethyl)anilino]ethylthiocarbamoylamino]butyric acid methyl ester Formula: C15H19F3N4O4S MolecularWeight: 408.39597

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCNC(=S)NCCNC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

COC(=O)CCCNC(=S)NCCNC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C15H19F3N4O4S/c1-26-13(23)3-2-6-20-14(27)21-8-7-19-11-5-4-10(15(16,17)18)9-12(11)22(24)25/h4-5,9,19H,2-3,6-8H2,1H3,(H2,20,21,27)