3-[(4-hexoxyphenyl)carbonylcarbamothioylamino]-4-methyl-benzoic acid

Systemtic Name: 3-[(4-hexoxyphenyl)carbonylcarbamothioylamino]-4-methyl-benzoic acid Openeye Name: 3-[(4-hexoxybenzoyl)carbamothioylamino]-4-methyl-benzoic acid CAS Name: 3-[[[[(4-hexoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-methylbenzoic acid IUPAC Name: 3-[(4-hexoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid Traditional Name: 3-[(4-hexoxybenzoyl)thiocarbamoylamino]-4-methyl-benzoic acid Formula: C22H26N2O4S MolecularWeight: 414.51784

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)O)C

Isomeric SMILES

CCCCCCOC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)O)C

InChI

InChI=1S/C22H26N2O4S/c1-3-4-5-6-13-28-18-11-9-16(10-12-18)20(25)24-22(29)23-19-14-17(21(26)27)8-7-15(19)2/h7-12,14H,3-6,13H2,1-2H3,(H,26,27)(H2,23,24,25,29)