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

Systemtic Name: N-cyclooctyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide Openeye Name: N-cyclooctyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide CAS Name: N-cyclooctyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide IUPAC Name: N-cyclooctyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide Traditional Name: N-cyclooctyl-4-(4-mesylbenzyl)-1,4-diazepane-1-carbothioamide Formula: C22H35N3O2S2 MolecularWeight: 437.6622

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)CN2CCCN(CC2)C(=S)NC3CCCCCCC3

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)CN2CCCN(CC2)C(=S)NC3CCCCCCC3

InChI

InChI=1S/C22H35N3O2S2/c1-29(26,27)21-12-10-19(11-13-21)18-24-14-7-15-25(17-16-24)22(28)23-20-8-5-3-2-4-6-9-20/h10-13,20H,2-9,14-18H2,1H3,(H,23,28)