ethyl 2-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 2-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 2-[[4-(4-pyridylmethyl)-1,4-diazepane-1-carbothioyl]amino]benzoate CAS Name: 2-[[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 2-[[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]benzoate Traditional Name: 2-[[4-(4-pyridylmethyl)-1,4-diazepane-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C21H26N4O2S MolecularWeight: 398.52174

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CC=NC=C3

Isomeric SMILES

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CC=NC=C3

InChI

InChI=1S/C21H26N4O2S/c1-2-27-20(26)18-6-3-4-7-19(18)23-21(28)25-13-5-12-24(14-15-25)16-17-8-10-22-11-9-17/h3-4,6-11H,2,5,12-16H2,1H3,(H,23,28)