N-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]carbothioyl]furan-2-carboxamide

Systemtic Name: N-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]carbothioyl]furan-2-carboxamide Openeye Name: N-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]furan-2-carboxamide CAS Name: N-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-sulfanylidenemethyl]-2-furancarboxamide IUPAC Name: N-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]furan-2-carboxamide Traditional Name: N-[4-(4-mesylbenzyl)-1,4-diazepane-1-carbothioyl]-2-furamide Formula: C19H23N3O4S2 MolecularWeight: 421.53362

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)CN2CCCN(CC2)C(=S)NC(=O)C3=CC=CO3

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)CN2CCCN(CC2)C(=S)NC(=O)C3=CC=CO3

InChI

InChI=1S/C19H23N3O4S2/c1-28(24,25)16-7-5-15(6-8-16)14-21-9-3-10-22(12-11-21)19(27)20-18(23)17-4-2-13-26-17/h2,4-8,13H,3,9-12,14H2,1H3,(H,20,23,27)