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

Systemtic Name: ethyl 4-[[4-(2-oxidanylidene-2-phenylmethoxy-ethyl)-1,4-diazepan-1-yl]carbothioylamino]butanoate Openeye Name: ethyl 4-[[4-(2-benzyloxy-2-oxo-ethyl)-1,4-diazepane-1-carbothioyl]amino]butanoate CAS Name: 4-[[[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]butanoic acid ethyl ester IUPAC Name: ethyl 4-[[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepane-1-carbothioyl]amino]butanoate Traditional Name: 4-[[4-(2-benzoxy-2-keto-ethyl)-1,4-diazepane-1-carbothioyl]amino]butyric acid ethyl ester Formula: C21H31N3O4S MolecularWeight: 421.55354

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCCNC(=S)N1CCCN(CC1)CC(=O)OCC2=CC=CC=C2

Isomeric SMILES

CCOC(=O)CCCNC(=S)N1CCCN(CC1)CC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C21H31N3O4S/c1-2-27-19(25)10-6-11-22-21(29)24-13-7-12-23(14-15-24)16-20(26)28-17-18-8-4-3-5-9-18/h3-5,8-9H,2,6-7,10-17H2,1H3,(H,22,29)