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

Systemtic Name: ethyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]carbothioylamino]butanoate Openeye Name: ethyl 4-[[4-(4-pyridylmethyl)-1,4-diazepane-1-carbothioyl]amino]butanoate CAS Name: 4-[[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]butanoic acid ethyl ester IUPAC Name: ethyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]butanoate Traditional Name: 4-[[4-(4-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=NC=C2

Isomeric SMILES

CCOC(=O)CCCNC(=S)N1CCCN(CC1)CC2=CC=NC=C2

InChI

InChI=1S/C18H28N4O2S/c1-2-24-17(23)5-3-8-20-18(25)22-12-4-11-21(13-14-22)15-16-6-9-19-10-7-16/h6-7,9-10H,2-5,8,11-15H2,1H3,(H,20,25)