methyl 6-[[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]hexanoate

Systemtic Name: methyl 6-[[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]hexanoate Openeye Name: methyl 6-[[4-[(2-chloro-6-fluoro-phenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]hexanoate CAS Name: 6-[[[4-[(2-chloro-6-fluorophenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]hexanoate Traditional Name: 6-[[4-(2-chloro-6-fluoro-benzyl)piperazin-4-ium-1-carbothioyl]amino]hexanoic acid methyl ester Formula: C19H28ClFN3O2S+ MolecularWeight: 416.960923

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCCCNC(=S)N1CC[NH+](CC1)CC2=C(C=CC=C2Cl)F

Isomeric SMILES

COC(=O)CCCCCNC(=S)N1CC[NH+](CC1)CC2=C(C=CC=C2Cl)F

InChI

InChI=1S/C19H27ClFN3O2S/c1-26-18(25)8-3-2-4-9-22-19(27)24-12-10-23(11-13-24)14-15-16(20)6-5-7-17(15)21/h5-7H,2-4,8-14H2,1H3,(H,22,27)/p+1