methyl 4-[[3-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 4-[[3-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate Openeye Name: methyl 4-[[3-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate CAS Name: 4-[[[[3-[(tert-butylamino)-oxomethyl]anilino]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[3-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate Traditional Name: 4-[[3-(tert-butylcarbamoyl)phenyl]thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C21H23N3O4S MolecularWeight: 413.49002

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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