ethyl 4-[(4-ethylphenyl)carbonylcarbamothioyl-(pyridin-4-ylmethyl)amino]benzoate

Systemtic Name: ethyl 4-[(4-ethylphenyl)carbonylcarbamothioyl-(pyridin-4-ylmethyl)amino]benzoate Openeye Name: ethyl 4-[(4-ethylbenzoyl)carbamothioyl-(4-pyridylmethyl)amino]benzoate CAS Name: 4-[[[[(4-ethylphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-(pyridin-4-ylmethyl)amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[(4-ethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate Traditional Name: 4-[(4-ethylbenzoyl)thiocarbamoyl-(4-pyridylmethyl)amino]benzoic acid ethyl ester Formula: C25H25N3O3S MolecularWeight: 447.5493

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(=O)NC(=S)N(CC2=CC=NC=C2)C3=CC=C(C=C3)C(=O)OCC

Isomeric SMILES

CCC1=CC=C(C=C1)C(=O)NC(=S)N(CC2=CC=NC=C2)C3=CC=C(C=C3)C(=O)OCC

InChI

InChI=1S/C25H25N3O3S/c1-3-18-5-7-20(8-6-18)23(29)27-25(32)28(17-19-13-15-26-16-14-19)22-11-9-21(10-12-22)24(30)31-4-2/h5-16H,3-4,17H2,1-2H3,(H,27,29,32)