4-[[(2-methoxy-4-nitro-phenyl)carbamothioylamino]methyl]benzoic acid

Systemtic Name: 4-[[(2-methoxy-4-nitro-phenyl)carbamothioylamino]methyl]benzoic acid Openeye Name: 4-[[(2-methoxy-4-nitro-phenyl)carbamothioylamino]methyl]benzoic acid CAS Name: 4-[[[(2-methoxy-4-nitroanilino)-sulfanylidenemethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[(2-methoxy-4-nitrophenyl)carbamothioylamino]methyl]benzoic acid Traditional Name: 4-[[(2-methoxy-4-nitro-phenyl)thiocarbamoylamino]methyl]benzoic acid Formula: C16H15N3O5S MolecularWeight: 361.3724

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=S)NCC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=S)NCC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C16H15N3O5S/c1-24-14-8-12(19(22)23)6-7-13(14)18-16(25)17-9-10-2-4-11(5-3-10)15(20)21/h2-8H,9H2,1H3,(H,20,21)(H2,17,18,25)