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

Systemtic Name: ethyl 2-[[4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepan-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 2-[[4-[(6-methyl-2-pyridyl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate CAS Name: 2-[[[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 2-[[4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate Traditional Name: 2-[[4-[(6-methyl-2-pyridyl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C22H28N4O2S MolecularWeight: 412.54832

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CC=CC(=N3)C

Isomeric SMILES

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CC=CC(=N3)C

InChI

InChI=1S/C22H28N4O2S/c1-3-28-21(27)19-10-4-5-11-20(19)24-22(29)26-13-7-12-25(14-15-26)16-18-9-6-8-17(2)23-18/h4-6,8-11H,3,7,12-16H2,1-2H3,(H,24,29)