1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2,5-dimethoxyphenyl)thiourea

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2,5-dimethoxyphenyl)thiourea Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2,5-dimethoxyphenyl)thiourea CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-(2,5-dimethoxyphenyl)thiourea IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2,5-dimethoxyphenyl)thiourea Traditional Name: 1-(2,5-dimethoxyphenyl)-3-(4-piperonylpiperazin-4-ium-1-yl)thiourea Formula: C21H27N4O4S+ MolecularWeight: 431.52848

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)OC)NC(=S)NN2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC1=CC(=C(C=C1)OC)NC(=S)NN2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H26N4O4S/c1-26-16-4-6-18(27-2)17(12-16)22-21(30)23-25-9-7-24(8-10-25)13-15-3-5-19-20(11-15)29-14-28-19/h3-6,11-12H,7-10,13-14H2,1-2H3,(H2,22,23,30)/p+1