N-(2-methylsulfanylphenyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide

Systemtic Name: N-(2-methylsulfanylphenyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide Openeye Name: N-(2-methylsulfanylphenyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide CAS Name: 4-[(4-methylsulfonylphenyl)methyl]-N-[2-(methylthio)phenyl]-1,4-diazepane-1-carbothioamide IUPAC Name: N-(2-methylsulfanylphenyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide Traditional Name: 4-(4-mesylbenzyl)-N-[2-(methylthio)phenyl]-1,4-diazepane-1-carbothioamide Formula: C21H27N3O2S3 MolecularWeight: 449.65298

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)C

Isomeric SMILES

CSC1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)C

InChI

InChI=1S/C21H27N3O2S3/c1-28-20-7-4-3-6-19(20)22-21(27)24-13-5-12-23(14-15-24)16-17-8-10-18(11-9-17)29(2,25)26/h3-4,6-11H,5,12-16H2,1-2H3,(H,22,27)