4-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S)-2-methylcyclohexyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-carbothioamide Traditional Name: N-[(1S,2S)-2-methylcyclohexyl]-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C20H30N3O2S+ MolecularWeight: 376.5361

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCCC1NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C[C@H]1CCCC[C@@H]1NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H29N3O2S/c1-15-4-2-3-5-17(15)21-20(26)23-10-8-22(9-11-23)13-16-6-7-18-19(12-16)25-14-24-18/h6-7,12,15,17H,2-5,8-11,13-14H2,1H3,(H,21,26)/p+1/t15-,17-/m0/s1