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

Systemtic Name: N-[(2-chlorophenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide Openeye Name: N-[(2-chlorophenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide CAS Name: N-[(2-chlorophenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide IUPAC Name: N-[(2-chlorophenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide Traditional Name: N-(2-chlorobenzyl)-4-(4-mesylbenzyl)-1,4-diazepane-1-carbothioamide Formula: C21H26ClN3O2S2 MolecularWeight: 452.03304

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)CN2CCCN(CC2)C(=S)NCC3=CC=CC=C3Cl

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)CN2CCCN(CC2)C(=S)NCC3=CC=CC=C3Cl

InChI

InChI=1S/C21H26ClN3O2S2/c1-29(26,27)19-9-7-17(8-10-19)16-24-11-4-12-25(14-13-24)21(28)23-15-18-5-2-3-6-20(18)22/h2-3,5-10H,4,11-16H2,1H3,(H,23,28)