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

Systemtic Name: ethyl 4-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]carbothioylamino]butanoate Openeye Name: ethyl 4-[[4-(2-pyridylmethyl)-1,4-diazepane-1-carbothioyl]amino]butanoate CAS Name: 4-[[[4-(2-pyridinylmethyl)-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]butanoic acid ethyl ester IUPAC Name: ethyl 4-[[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]butanoate Traditional Name: 4-[[4-(2-pyridylmethyl)-1,4-diazepane-1-carbothioyl]amino]butyric acid ethyl ester Formula: C18H28N4O2S MolecularWeight: 364.50552

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCCNC(=S)N1CCCN(CC1)CC2=CC=CC=N2

Isomeric SMILES

CCOC(=O)CCCNC(=S)N1CCCN(CC1)CC2=CC=CC=N2

InChI

InChI=1S/C18H28N4O2S/c1-2-24-17(23)8-5-10-20-18(25)22-12-6-11-21(13-14-22)15-16-7-3-4-9-19-16/h3-4,7,9H,2,5-6,8,10-15H2,1H3,(H,20,25)