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

Systemtic Name: ethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate CAS Name: 2-[[[4-[(1-methyl-2-imidazolyl)methyl]-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate Traditional Name: 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C20H27N5O2S MolecularWeight: 401.52568

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=NC=CN3C

Isomeric SMILES

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=NC=CN3C

InChI

InChI=1S/C20H27N5O2S/c1-3-27-19(26)16-7-4-5-8-17(16)22-20(28)25-11-6-10-24(13-14-25)15-18-21-9-12-23(18)2/h4-5,7-9,12H,3,6,10-11,13-15H2,1-2H3,(H,22,28)