5-bromanyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid

Systemtic Name: 5-bromanyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid Openeye Name: 5-bromo-2-[[(E)-3-(4-isopropylphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid CAS Name: 5-bromo-2-[[[[(E)-1-oxo-3-(4-propan-2-ylphenyl)prop-2-enyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid Traditional Name: 5-bromo-2-[[(E)-3-p-cumenylacryloyl]thiocarbamoylamino]benzoic acid Formula: C20H19BrN2O3S MolecularWeight: 447.34546

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)C=CC(=O)NC(=S)NC2=C(C=C(C=C2)Br)C(=O)O

Isomeric SMILES

CC(C)C1=CC=C(C=C1)/C=C/C(=O)NC(=S)NC2=C(C=C(C=C2)Br)C(=O)O

InChI

InChI=1S/C20H19BrN2O3S/c1-12(2)14-6-3-13(4-7-14)5-10-18(24)23-20(27)22-17-9-8-15(21)11-16(17)19(25)26/h3-12H,1-2H3,(H,25,26)(H2,22,23,24,27)/b10-5+