ethyl 4-[[3-[(2-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 4-[[3-[(2-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 4-[[3-[(2-fluorophenyl)methyl]hexahydropyrimidin-3-ium-1-carbothioyl]amino]benzoate CAS Name: 4-[[[3-[(2-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-yl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[3-[(2-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-carbothioyl]amino]benzoate Traditional Name: 4-[[3-(2-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=CC=C3F

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCC[NH+](C2)CC3=CC=CC=C3F

InChI

InChI=1S/C21H24FN3O2S/c1-2-27-20(26)16-8-10-18(11-9-16)23-21(28)25-13-5-12-24(15-25)14-17-6-3-4-7-19(17)22/h3-4,6-11H,2,5,12-15H2,1H3,(H,23,28)/p+1