ethyl 2-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 2-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 2-[[4-(3-pyridylmethyl)-1,4-diazepane-1-carbothioyl]amino]benzoate CAS Name: 2-[[[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 2-[[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]benzoate Traditional Name: 2-[[4-(3-pyridylmethyl)-1,4-diazepane-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C21H26N4O2S MolecularWeight: 398.52174

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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