1-(1,3-benzodioxol-5-ylmethyl)-3-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[[4-(1-pyrrolidin-1-iumylmethyl)phenyl]methyl]thiourea IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea Traditional Name: 1-piperonyl-3-[4-(pyrrolidin-1-ium-1-ylmethyl)benzyl]thiourea Formula: C21H26N3O2S+ MolecularWeight: 384.51504

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CC2=CC=C(C=C2)CNC(=S)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C1CC[NH+](C1)CC2=CC=C(C=C2)CNC(=S)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H25N3O2S/c27-21(23-13-18-7-8-19-20(11-18)26-15-25-19)22-12-16-3-5-17(6-4-16)14-24-9-1-2-10-24/h3-8,11H,1-2,9-10,12-15H2,(H2,22,23,27)/p+1