2-[4-[[(2S)-2-ethylhexyl]carbamothioyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)ethanamide

Systemtic Name: 2-[4-[[(2S)-2-ethylhexyl]carbamothioyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)ethanamide Openeye Name: 2-[4-[[(2S)-2-ethylhexyl]carbamothioyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide CAS Name: 2-[4-[[[(2S)-2-ethylhexyl]amino]-sulfanylidenemethyl]-1-piperazin-1-iumyl]-N-(4-fluorophenyl)acetamide IUPAC Name: 2-[4-[[(2S)-2-ethylhexyl]carbamothioyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide Traditional Name: 2-[4-[[(2S)-2-ethylhexyl]thiocarbamoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide Formula: C21H34FN4OS+ MolecularWeight: 409.584263

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)CNC(=S)N1CC[NH+](CC1)CC(=O)NC2=CC=C(C=C2)F

Isomeric SMILES

CCCC[C@H](CC)CNC(=S)N1CC[NH+](CC1)CC(=O)NC2=CC=C(C=C2)F

InChI

InChI=1S/C21H33FN4OS/c1-3-5-6-17(4-2)15-23-21(28)26-13-11-25(12-14-26)16-20(27)24-19-9-7-18(22)8-10-19/h7-10,17H,3-6,11-16H2,1-2H3,(H,23,28)(H,24,27)/p+1/t17-/m0/s1