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

Systemtic Name: 4-[(4-methylsulfonylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide Openeye Name: 4-[(4-methylsulfonylphenyl)methyl]-N-(tetrahydrofuran-2-ylmethyl)-1,4-diazepane-1-carbothioamide CAS Name: 4-[(4-methylsulfonylphenyl)methyl]-N-(2-oxolanylmethyl)-1,4-diazepane-1-carbothioamide IUPAC Name: 4-[(4-methylsulfonylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide Traditional Name: 4-(4-mesylbenzyl)-N-(tetrahydrofurfuryl)-1,4-diazepane-1-carbothioamide Formula: C19H29N3O3S2 MolecularWeight: 411.58186

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)CN2CCCN(CC2)C(=S)NCC3CCCO3

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)CN2CCCN(CC2)C(=S)NCC3CCCO3

InChI

InChI=1S/C19H29N3O3S2/c1-27(23,24)18-7-5-16(6-8-18)15-21-9-3-10-22(12-11-21)19(26)20-14-17-4-2-13-25-17/h5-8,17H,2-4,9-15H2,1H3,(H,20,26)