methyl 2-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]carbothioylamino]ethanoate

Systemtic Name: methyl 2-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]carbothioylamino]ethanoate Openeye Name: methyl 2-[[4-(3-pyridylmethyl)-1,4-diazepane-1-carbothioyl]amino]acetate CAS Name: 2-[[[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]acetic acid methyl ester IUPAC Name: methyl 2-[[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]acetate Traditional Name: 2-[[4-(3-pyridylmethyl)-1,4-diazepane-1-carbothioyl]amino]acetic acid methyl ester Formula: C15H22N4O2S MolecularWeight: 322.42578

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CNC(=S)N1CCCN(CC1)CC2=CN=CC=C2

Isomeric SMILES

COC(=O)CNC(=S)N1CCCN(CC1)CC2=CN=CC=C2

InChI

InChI=1S/C15H22N4O2S/c1-21-14(20)11-17-15(22)19-7-3-6-18(8-9-19)12-13-4-2-5-16-10-13/h2,4-5,10H,3,6-9,11-12H2,1H3,(H,17,22)