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

Systemtic Name: methyl 4-[(2-chloranyl-5-nitro-phenyl)carbamothioylamino]butanoate Openeye Name: methyl 4-[(2-chloro-5-nitro-phenyl)carbamothioylamino]butanoate CAS Name: 4-[[(2-chloro-5-nitroanilino)-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[(2-chloro-5-nitrophenyl)carbamothioylamino]butanoate Traditional Name: 4-[(2-chloro-5-nitro-phenyl)thiocarbamoylamino]butyric acid methyl ester Formula: C12H14ClN3O4S MolecularWeight: 331.77526

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCNC(=S)NC1=C(C=CC(=C1)[N+](=O)[O-])Cl

Isomeric SMILES

COC(=O)CCCNC(=S)NC1=C(C=CC(=C1)[N+](=O)[O-])Cl

InChI

InChI=1S/C12H14ClN3O4S/c1-20-11(17)3-2-6-14-12(21)15-10-7-8(16(18)19)4-5-9(10)13/h4-5,7H,2-3,6H2,1H3,(H2,14,15,21)