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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1NC(=S)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Br)C(=O)O

Isomeric SMILES

CC1=C(C=CC=C1NC(=S)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Br)C(=O)O

InChI

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