ethyl 4-[[4-[2-oxidanylidene-2-(phenethylamino)ethyl]-1,4-diazepan-1-yl]carbothioylamino]butanoate

Systemtic Name: ethyl 4-[[4-[2-oxidanylidene-2-(phenethylamino)ethyl]-1,4-diazepan-1-yl]carbothioylamino]butanoate Openeye Name: ethyl 4-[[4-[2-oxo-2-(phenethylamino)ethyl]-1,4-diazepane-1-carbothioyl]amino]butanoate CAS Name: 4-[[[4-[2-oxo-2-(phenethylamino)ethyl]-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]butanoic acid ethyl ester IUPAC Name: ethyl 4-[[4-[2-oxo-2-(phenethylamino)ethyl]-1,4-diazepane-1-carbothioyl]amino]butanoate Traditional Name: 4-[[4-[2-keto-2-(phenethylamino)ethyl]-1,4-diazepane-1-carbothioyl]amino]butyric acid ethyl ester Formula: C22H34N4O3S MolecularWeight: 434.59536

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCCNC(=S)N1CCCN(CC1)CC(=O)NCCC2=CC=CC=C2

Isomeric SMILES

CCOC(=O)CCCNC(=S)N1CCCN(CC1)CC(=O)NCCC2=CC=CC=C2

InChI

InChI=1S/C22H34N4O3S/c1-2-29-21(28)10-6-12-24-22(30)26-15-7-14-25(16-17-26)18-20(27)23-13-11-19-8-4-3-5-9-19/h3-5,8-9H,2,6-7,10-18H2,1H3,(H,23,27)(H,24,30)