methyl 4-[(5-nitro-2-oxidanyl-phenyl)methylcarbamothioylamino]butanoate

Systemtic Name: methyl 4-[(5-nitro-2-oxidanyl-phenyl)methylcarbamothioylamino]butanoate Openeye Name: methyl 4-[(2-hydroxy-5-nitro-phenyl)methylcarbamothioylamino]butanoate CAS Name: 4-[[[(2-hydroxy-5-nitrophenyl)methylamino]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[(2-hydroxy-5-nitrophenyl)methylcarbamothioylamino]butanoate Traditional Name: 4-[(2-hydroxy-5-nitro-benzyl)thiocarbamoylamino]butyric acid methyl ester Formula: C13H17N3O5S MolecularWeight: 327.35618

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCNC(=S)NCC1=C(C=CC(=C1)[N+](=O)[O-])O

Isomeric SMILES

COC(=O)CCCNC(=S)NCC1=C(C=CC(=C1)[N+](=O)[O-])O

InChI

InChI=1S/C13H17N3O5S/c1-21-12(18)3-2-6-14-13(22)15-8-9-7-10(16(19)20)4-5-11(9)17/h4-5,7,17H,2-3,6,8H2,1H3,(H2,14,15,22)