methyl 3-[[2-(butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 3-[[2-(butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[[2-(butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate CAS Name: 3-[[[[2-[butylamino(oxo)methyl]anilino]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[2-(butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate Traditional Name: 3-[[2-(butylcarbamoyl)phenyl]thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C21H23N3O4S MolecularWeight: 413.49002

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)C1=CC=CC=C1NC(=S)NC(=O)C2=CC(=CC=C2)C(=O)OC

Isomeric SMILES

CCCCNC(=O)C1=CC=CC=C1NC(=S)NC(=O)C2=CC(=CC=C2)C(=O)OC

InChI

InChI=1S/C21H23N3O4S/c1-3-4-12-22-19(26)16-10-5-6-11-17(16)23-21(29)24-18(25)14-8-7-9-15(13-14)20(27)28-2/h5-11,13H,3-4,12H2,1-2H3,(H,22,26)(H2,23,24,25,29)