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

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-ethylphenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-ethylphenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-ethylphenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(2-ethylphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-(2-ethylphenyl)-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C21H26N3O2S+ MolecularWeight: 384.51504

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC=C1NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CCC1=CC=CC=C1NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H25N3O2S/c1-2-17-5-3-4-6-18(17)22-21(27)24-11-9-23(10-12-24)14-16-7-8-19-20(13-16)26-15-25-19/h3-8,13H,2,9-12,14-15H2,1H3,(H,22,27)/p+1