2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-ethanamide

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-ethanamide Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide CAS Name: 2-[4-[(1,3-benzodioxol-5-ylmethylamino)-sulfanylidenemethyl]-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide Traditional Name: N-tert-butyl-2-[4-(piperonylthiocarbamoyl)-1,4-diazepan-1-ium-1-yl]acetamide Formula: C20H31N4O3S+ MolecularWeight: 407.55014

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=S)NCC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=S)NCC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C20H30N4O3S/c1-20(2,3)22-18(25)13-23-7-4-8-24(10-9-23)19(28)21-12-15-5-6-16-17(11-15)27-14-26-16/h5-6,11H,4,7-10,12-14H2,1-3H3,(H,21,28)(H,22,25)/p+1