3-[(4-chloranyl-3-nitro-phenyl)carbonylcarbamothioylamino]-4-methyl-benzoic acid

Systemtic Name: 3-[(4-chloranyl-3-nitro-phenyl)carbonylcarbamothioylamino]-4-methyl-benzoic acid Openeye Name: 3-[(4-chloro-3-nitro-benzoyl)carbamothioylamino]-4-methyl-benzoic acid CAS Name: 3-[[[[(4-chloro-3-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-methylbenzoic acid IUPAC Name: 3-[(4-chloro-3-nitrobenzoyl)carbamothioylamino]-4-methylbenzoic acid Traditional Name: 3-[(4-chloro-3-nitro-benzoyl)thiocarbamoylamino]-4-methyl-benzoic acid Formula: C16H12ClN3O5S MolecularWeight: 393.80158

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H12ClN3O5S/c1-8-2-3-10(15(22)23)6-12(8)18-16(26)19-14(21)9-4-5-11(17)13(7-9)20(24)25/h2-7H,1H3,(H,22,23)(H2,18,19,21,26)