methyl 3-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 3-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate Openeye Name: methyl 3-[[4-(sec-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate CAS Name: 3-[[[[4-[(butan-2-ylamino)-oxomethyl]anilino]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate Traditional Name: 3-[[4-(sec-butylcarbamoyl)phenyl]thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C21H23N3O4S MolecularWeight: 413.49002

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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