N-[(1R)-1-(1-adamantyl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: N-[(1R)-1-(1-adamantyl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioamide Openeye Name: N-[(1R)-1-(1-adamantyl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioamide CAS Name: N-[(1R)-1-(1-adamantyl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: N-[(1R)-1-(1-adamantyl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-[(1R)-1-(1-adamantyl)ethyl]-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C25H36N3O2S+ MolecularWeight: 442.63724

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Descriptors Computed from Structure

Canonical SMILES:

CC(C12CC3CC(C1)CC(C3)C2)NC(=S)N4CC[NH+](CC4)CC5=CC6=C(C=C5)OCO6

Isomeric SMILES

C[C@H](C12CC3CC(C1)CC(C3)C2)NC(=S)N4CC[NH+](CC4)CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C25H35N3O2S/c1-17(25-12-19-8-20(13-25)10-21(9-19)14-25)26-24(31)28-6-4-27(5-7-28)15-18-2-3-22-23(11-18)30-16-29-22/h2-3,11,17,19-21H,4-10,12-16H2,1H3,(H,26,31)/p+1/t17-,19?,20?,21?,25?/m1/s1