methyl 4-[[4-[(3-fluoranyl-4-methoxy-phenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]butanoate

Systemtic Name: methyl 4-[[4-[(3-fluoranyl-4-methoxy-phenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]butanoate Openeye Name: methyl 4-[[4-[(3-fluoro-4-methoxy-phenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]butanoate CAS Name: 4-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]butanoate Traditional Name: 4-[[4-(3-fluoro-4-methoxy-benzyl)piperazin-4-ium-1-carbothioyl]amino]butyric acid methyl ester Formula: C18H27FN3O3S+ MolecularWeight: 384.488683

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)C(=S)NCCCC(=O)OC)F

Isomeric SMILES

COC1=C(C=C(C=C1)C[NH+]2CCN(CC2)C(=S)NCCCC(=O)OC)F

InChI

InChI=1S/C18H26FN3O3S/c1-24-16-6-5-14(12-15(16)19)13-21-8-10-22(11-9-21)18(26)20-7-3-4-17(23)25-2/h5-6,12H,3-4,7-11,13H2,1-2H3,(H,20,26)/p+1