methyl 3-[(4-hexoxyphenyl)carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 3-[(4-hexoxyphenyl)carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[(4-hexoxyphenyl)carbamothioylcarbamoyl]benzoate CAS Name: 3-[[[(4-hexoxyanilino)-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 3-[(4-hexoxyphenyl)carbamothioylcarbamoyl]benzoate Traditional Name: 3-[(4-hexoxyphenyl)thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C22H26N2O4S MolecularWeight: 414.51784

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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