5-bromanyl-2-[(3-methyl-4-nitro-phenyl)carbonylcarbamothioylamino]benzoic acid

Systemtic Name: 5-bromanyl-2-[(3-methyl-4-nitro-phenyl)carbonylcarbamothioylamino]benzoic acid Openeye Name: 5-bromo-2-[(3-methyl-4-nitro-benzoyl)carbamothioylamino]benzoic acid CAS Name: 5-bromo-2-[[[[(3-methyl-4-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 5-bromo-2-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid Traditional Name: 5-bromo-2-[(3-methyl-4-nitro-benzoyl)thiocarbamoylamino]benzoic acid Formula: C16H12BrN3O5S MolecularWeight: 438.25258

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)NC(=S)NC2=C(C=C(C=C2)Br)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)NC(=S)NC2=C(C=C(C=C2)Br)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C16H12BrN3O5S/c1-8-6-9(2-5-13(8)20(24)25)14(21)19-16(26)18-12-4-3-10(17)7-11(12)15(22)23/h2-7H,1H3,(H,22,23)(H2,18,19,21,26)