4-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: 4-piperonyl-N-p-phenetyl-piperazin-4-ium-1-carbothioamide Formula: C21H26N3O3S+ MolecularWeight: 400.51444

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CCOC1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H25N3O3S/c1-2-25-18-6-4-17(5-7-18)22-21(28)24-11-9-23(10-12-24)14-16-3-8-19-20(13-16)27-15-26-19/h3-8,13H,2,9-12,14-15H2,1H3,(H,22,28)/p+1