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

Systemtic Name: 3-[(5-bromanyl-2-chloranyl-phenyl)carbonylcarbamothioylamino]-4-methyl-benzoic acid Openeye Name: 3-[(5-bromo-2-chloro-benzoyl)carbamothioylamino]-4-methyl-benzoic acid CAS Name: 3-[[[[(5-bromo-2-chlorophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-methylbenzoic acid IUPAC Name: 3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-4-methylbenzoic acid Traditional Name: 3-[(5-bromo-2-chloro-benzoyl)thiocarbamoylamino]-4-methyl-benzoic acid Formula: C16H12BrClN2O3S MolecularWeight: 427.70008

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)C2=C(C=CC(=C2)Br)Cl

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)C2=C(C=CC(=C2)Br)Cl

InChI

InChI=1S/C16H12BrClN2O3S/c1-8-2-3-9(15(22)23)6-13(8)19-16(24)20-14(21)11-7-10(17)4-5-12(11)18/h2-7H,1H3,(H,22,23)(H2,19,20,21,24)