methyl 4-[[3-[3-(dimethylamino)-3-oxidanylidene-propyl]phenyl]carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 4-[[3-[3-(dimethylamino)-3-oxidanylidene-propyl]phenyl]carbamothioylcarbamoyl]benzoate Openeye Name: methyl 4-[[3-[3-(dimethylamino)-3-oxo-propyl]phenyl]carbamothioylcarbamoyl]benzoate CAS Name: 4-[[[[3-[3-(dimethylamino)-3-oxopropyl]anilino]-sulfanylidenemethyl]amino]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioylcarbamoyl]benzoate Traditional Name: 4-[[3-[3-(dimethylamino)-3-keto-propyl]phenyl]thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C21H23N3O4S MolecularWeight: 413.49002

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C(=O)CCC1=CC(=CC=C1)NC(=S)NC(=O)C2=CC=C(C=C2)C(=O)OC

Isomeric SMILES

CN(C)C(=O)CCC1=CC(=CC=C1)NC(=S)NC(=O)C2=CC=C(C=C2)C(=O)OC

InChI

InChI=1S/C21H23N3O4S/c1-24(2)18(25)12-7-14-5-4-6-17(13-14)22-21(29)23-19(26)15-8-10-16(11-9-15)20(27)28-3/h4-6,8-11,13H,7,12H2,1-3H3,(H2,22,23,26,29)