N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-carbothioamide

Systemtic Name: N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-carbothioamide Openeye Name: N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]hexahydropyrimidin-3-ium-1-carbothioamide CAS Name: N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-carbothioamide IUPAC Name: N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-carbothioamide Traditional Name: 3-(4-fluorobenzyl)-N-p-phenetyl-hexahydropyrimidin-3-ium-1-carbothioamide Formula: C20H25FN3OS+ MolecularWeight: 374.495403

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)NC(=S)N2CCC[NH+](C2)CC3=CC=C(C=C3)F

Isomeric SMILES

CCOC1=CC=C(C=C1)NC(=S)N2CCC[NH+](C2)CC3=CC=C(C=C3)F

InChI

InChI=1S/C20H24FN3OS/c1-2-25-19-10-8-18(9-11-19)22-20(26)24-13-3-12-23(15-24)14-16-4-6-17(21)7-5-16/h4-11H,2-3,12-15H2,1H3,(H,22,26)/p+1