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

Systemtic Name: 4-methyl-3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid Openeye Name: 3-[[(E)-3-(4-isopropylphenyl)prop-2-enoyl]carbamothioylamino]-4-methyl-benzoic acid CAS Name: 4-methyl-3-[[[[(E)-1-oxo-3-(4-propan-2-ylphenyl)prop-2-enyl]amino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 4-methyl-3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid Traditional Name: 4-methyl-3-[[(E)-3-p-cumenylacryloyl]thiocarbamoylamino]benzoic acid Formula: C21H22N2O3S MolecularWeight: 382.47598

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)C=CC2=CC=C(C=C2)C(C)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)/C=C/C2=CC=C(C=C2)C(C)C

InChI

InChI=1S/C21H22N2O3S/c1-13(2)16-9-5-15(6-10-16)7-11-19(24)23-21(27)22-18-12-17(20(25)26)8-4-14(18)3/h4-13H,1-3H3,(H,25,26)(H2,22,23,24,27)/b11-7+