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

Systemtic Name: methyl 3-[[3-(butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[[3-(butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate CAS Name: 3-[[[[3-[butylamino(oxo)methyl]anilino]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[3-(butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate Traditional Name: 3-[[3-(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=C1)NC(=S)NC(=O)C2=CC(=CC=C2)C(=O)OC

Isomeric SMILES

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

InChI

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