N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-1-ium-4-yl-piperazine-1-carbothioamide

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-1-ium-4-yl-piperazine-1-carbothioamide Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-1-ium-4-yl-piperazine-1-carbothioamide CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-4-(4-pyridin-1-iumyl)-1-piperazinecarbothioamide IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide Traditional Name: N-piperonyl-4-pyridin-1-ium-4-yl-piperazine-1-carbothioamide Formula: C18H21N4O2S+ MolecularWeight: 357.44994

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=[NH+]C=C2)C(=S)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C1CN(CCN1C2=CC=[NH+]C=C2)C(=S)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C18H20N4O2S/c25-18(20-12-14-1-2-16-17(11-14)24-13-23-16)22-9-7-21(8-10-22)15-3-5-19-6-4-15/h1-6,11H,7-10,12-13H2,(H,20,25)/p+1