[4-[(1,3-benzodioxol-5-ylmethylcarbamothioylamino)methyl]phenyl]methyl-diethyl-azanium

Systemtic Name: [4-[(1,3-benzodioxol-5-ylmethylcarbamothioylamino)methyl]phenyl]methyl-diethyl-azanium Openeye Name: [4-[(1,3-benzodioxol-5-ylmethylcarbamothioylamino)methyl]phenyl]methyl-diethyl-ammonium CAS Name: [4-[[[(1,3-benzodioxol-5-ylmethylamino)-sulfanylidenemethyl]amino]methyl]phenyl]methyl-diethylammonium IUPAC Name: [4-[(1,3-benzodioxol-5-ylmethylcarbamothioylamino)methyl]phenyl]methyl-diethylazanium Traditional Name: diethyl-[4-[(piperonylthiocarbamoylamino)methyl]benzyl]ammonium Formula: C21H28N3O2S+ MolecularWeight: 386.53092

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CC)CC1=CC=C(C=C1)CNC(=S)NCC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC[NH+](CC)CC1=CC=C(C=C1)CNC(=S)NCC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C21H27N3O2S/c1-3-24(4-2)14-17-7-5-16(6-8-17)12-22-21(27)23-13-18-9-10-19-20(11-18)26-15-25-19/h5-11H,3-4,12-15H2,1-2H3,(H2,22,23,27)/p+1