N-tert-butyl-2-[4-[(3-methoxyphenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: N-tert-butyl-2-[4-[(3-methoxyphenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-[(3-methoxyphenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-[(3-methoxyanilino)-sulfanylidenemethyl]-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-tert-butyl-2-[4-[(3-methoxyphenyl)carbamothioyl]-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-[(3-methoxyphenyl)thiocarbamoyl]-1,4-diazepan-1-ium-1-yl]acetamide Formula: C19H31N4O2S+ MolecularWeight: 379.54004

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=S)NC2=CC(=CC=C2)OC

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=S)NC2=CC(=CC=C2)OC

InChI

InChI=1S/C19H30N4O2S/c1-19(2,3)21-17(24)14-22-9-6-10-23(12-11-22)18(26)20-15-7-5-8-16(13-15)25-4/h5,7-8,13H,6,9-12,14H2,1-4H3,(H,20,26)(H,21,24)/p+1