ethyl 4-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)carbamothioyl]amino]benzoate

Systemtic Name: ethyl 4-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)carbamothioyl]amino]benzoate Openeye Name: ethyl 4-[[3-imidazol-1-ylpropyl(4-pyridylmethyl)carbamothioyl]amino]benzoate CAS Name: 4-[[[3-(1-imidazolyl)propyl-(pyridin-4-ylmethyl)amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[3-imidazol-1-ylpropyl(pyridin-4-ylmethyl)carbamothioyl]amino]benzoate Traditional Name: 4-[[3-imidazol-1-ylpropyl(4-pyridylmethyl)thiocarbamoyl]amino]benzoic acid ethyl ester Formula: C22H25N5O2S MolecularWeight: 423.5312

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)N(CCCN2C=CN=C2)CC3=CC=NC=C3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)N(CCCN2C=CN=C2)CC3=CC=NC=C3

InChI

InChI=1S/C22H25N5O2S/c1-2-29-21(28)19-4-6-20(7-5-19)25-22(30)27(16-18-8-10-23-11-9-18)14-3-13-26-15-12-24-17-26/h4-12,15,17H,2-3,13-14,16H2,1H3,(H,25,30)