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

Systemtic Name: N-(methoxymethyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide Openeye Name: N-(methoxymethyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide CAS Name: N-(methoxymethyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide IUPAC Name: N-(methoxymethyl)-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioamide Traditional Name: 4-(4-mesylbenzyl)-N-(methoxymethyl)-1,4-diazepane-1-carbothioamide Formula: C16H25N3O3S2 MolecularWeight: 371.518

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COCNC(=S)N1CCCN(CC1)CC2=CC=C(C=C2)S(=O)(=O)C

Isomeric SMILES

COCNC(=S)N1CCCN(CC1)CC2=CC=C(C=C2)S(=O)(=O)C

InChI

InChI=1S/C16H25N3O3S2/c1-22-13-17-16(23)19-9-3-8-18(10-11-19)12-14-4-6-15(7-5-14)24(2,20)21/h4-7H,3,8-13H2,1-2H3,(H,17,23)