3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinan-3-ium-1-carbothioamide

Systemtic Name: 3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinan-3-ium-1-carbothioamide Openeye Name: 3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)hexahydropyrimidin-3-ium-1-carbothioamide CAS Name: 3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinan-3-ium-1-carbothioamide IUPAC Name: 3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinan-3-ium-1-carbothioamide Traditional Name: 3-(4-fluorobenzyl)-N-mesityl-hexahydropyrimidin-3-ium-1-carbothioamide Formula: C21H27FN3S+ MolecularWeight: 372.522583

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)NC(=S)N2CCC[NH+](C2)CC3=CC=C(C=C3)F)C

Isomeric SMILES

CC1=CC(=C(C(=C1)C)NC(=S)N2CCC[NH+](C2)CC3=CC=C(C=C3)F)C

InChI

InChI=1S/C21H26FN3S/c1-15-11-16(2)20(17(3)12-15)23-21(26)25-10-4-9-24(14-25)13-18-5-7-19(22)8-6-18/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,23,26)/p+1