methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]carbothioylamino]ethanoate

Systemtic Name: methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]carbothioylamino]ethanoate Openeye Name: methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]acetate CAS Name: 2-[[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]acetic acid methyl ester IUPAC Name: methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]acetate Traditional Name: 2-[[4-(4-mesylbenzyl)-1,4-diazepane-1-carbothioyl]amino]acetic acid methyl ester Formula: C17H25N3O4S2 MolecularWeight: 399.5281

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H25N3O4S2/c1-24-16(21)12-18-17(25)20-9-3-8-19(10-11-20)13-14-4-6-15(7-5-14)26(2,22)23/h4-7H,3,8-13H2,1-2H3,(H,18,25)