4-(1,3-benzodioxol-5-ylmethyl)-N-prop-2-enyl-piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-prop-2-enyl-piperazin-4-ium-1-carbothioamide Openeye Name: N-allyl-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-prop-2-enyl-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-prop-2-enylpiperazin-4-ium-1-carbothioamide Traditional Name: N-allyl-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C16H22N3O2S+ MolecularWeight: 320.42978

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Descriptors Computed from Structure

Canonical SMILES:

C=CCNC(=S)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3

Isomeric SMILES

C=CCNC(=S)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C16H21N3O2S/c1-2-5-17-16(22)19-8-6-18(7-9-19)11-13-3-4-14-15(10-13)21-12-20-14/h2-4,10H,1,5-9,11-12H2,(H,17,22)/p+1