ethyl 4-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 4-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 4-[[3-[(4-fluorophenyl)methyl]hexahydropyrimidin-3-ium-1-carbothioyl]amino]benzoate CAS Name: 4-[[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-yl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-carbothioyl]amino]benzoate Traditional Name: 4-[[3-(4-fluorobenzyl)hexahydropyrimidin-3-ium-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C21H25FN3O2S+ MolecularWeight: 402.505503

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCC[NH+](C2)CC3=CC=C(C=C3)F

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCC[NH+](C2)CC3=CC=C(C=C3)F

InChI

InChI=1S/C21H24FN3O2S/c1-2-27-20(26)17-6-10-19(11-7-17)23-21(28)25-13-3-12-24(15-25)14-16-4-8-18(22)9-5-16/h4-11H,2-3,12-15H2,1H3,(H,23,28)/p+1