3-[2-(2-bromanyl-4,6-dimethyl-phenoxy)ethanoylcarbamothioylamino]-4-methyl-benzoic acid

Systemtic Name: 3-[2-(2-bromanyl-4,6-dimethyl-phenoxy)ethanoylcarbamothioylamino]-4-methyl-benzoic acid Openeye Name: 3-[[2-(2-bromo-4,6-dimethyl-phenoxy)acetyl]carbamothioylamino]-4-methyl-benzoic acid CAS Name: 3-[[[[2-(2-bromo-4,6-dimethylphenoxy)-1-oxoethyl]amino]-sulfanylidenemethyl]amino]-4-methylbenzoic acid IUPAC Name: 3-[[2-(2-bromo-4,6-dimethylphenoxy)acetyl]carbamothioylamino]-4-methylbenzoic acid Traditional Name: 3-[[2-(2-bromo-4,6-dimethyl-phenoxy)acetyl]thiocarbamoylamino]-4-methyl-benzoic acid Formula: C19H19BrN2O4S MolecularWeight: 451.33416

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)COC2=C(C=C(C=C2Br)C)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)COC2=C(C=C(C=C2Br)C)C

InChI

InChI=1S/C19H19BrN2O4S/c1-10-6-12(3)17(14(20)7-10)26-9-16(23)22-19(27)21-15-8-13(18(24)25)5-4-11(15)2/h4-8H,9H2,1-3H3,(H,24,25)(H2,21,22,23,27)