[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 2-(butylamino)benzoate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 2-(butylamino)benzoate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 2-(butylamino)benzoate CAS Name: 2-(butylamino)benzoic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(butylamino)benzoate Traditional Name: 2-(butylamino)benzoic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C22H25N3O3S MolecularWeight: 411.5172

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC1=CC=CC=C1C(=O)OCC(=O)NC2=C(C=C(C=C2C)SC#N)C

Isomeric SMILES

CCCCNC1=CC=CC=C1C(=O)OCC(=O)NC2=C(C=C(C=C2C)SC#N)C

InChI

InChI=1S/C22H25N3O3S/c1-4-5-10-24-19-9-7-6-8-18(19)22(27)28-13-20(26)25-21-15(2)11-17(29-14-23)12-16(21)3/h6-9,11-12,24H,4-5,10,13H2,1-3H3,(H,25,26)