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

Systemtic Name: N-(2-ethoxyphenyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide Openeye Name: N-(2-ethoxyphenyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide CAS Name: N-(2-ethoxyphenyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide IUPAC Name: N-(2-ethoxyphenyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide Traditional Name: 4-(4-mesylbenzyl)-N-o-phenetyl-1,4-diazepane-1-carbothioamide Formula: C22H29N3O3S2 MolecularWeight: 447.61396

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)C

Isomeric SMILES

CCOC1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)C

InChI

InChI=1S/C22H29N3O3S2/c1-3-28-21-8-5-4-7-20(21)23-22(29)25-14-6-13-24(15-16-25)17-18-9-11-19(12-10-18)30(2,26)27/h4-5,7-12H,3,6,13-17H2,1-2H3,(H,23,29)