ethyl 4-[[4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepan-1-yl]carbothioylamino]butanoate

Systemtic Name: ethyl 4-[[4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepan-1-yl]carbothioylamino]butanoate Openeye Name: ethyl 4-[[4-[(6-methyl-2-pyridyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate CAS Name: 4-[[[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]butanoic acid ethyl ester IUPAC Name: ethyl 4-[[4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate Traditional Name: 4-[[4-[(6-methyl-2-pyridyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butyric acid ethyl ester Formula: C19H30N4O2S MolecularWeight: 378.5321

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H30N4O2S/c1-3-25-18(24)9-5-10-20-19(26)23-12-6-11-22(13-14-23)15-17-8-4-7-16(2)21-17/h4,7-8H,3,5-6,9-15H2,1-2H3,(H,20,26)