3-[(2-chlorophenyl)methyl]-N-(4-ethoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide

Systemtic Name: 3-[(2-chlorophenyl)methyl]-N-(4-ethoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide Openeye Name: 3-[(2-chlorophenyl)methyl]-N-(4-ethoxyphenyl)hexahydropyrimidin-3-ium-1-carbothioamide CAS Name: 3-[(2-chlorophenyl)methyl]-N-(4-ethoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide IUPAC Name: 3-[(2-chlorophenyl)methyl]-N-(4-ethoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide Traditional Name: 3-(2-chlorobenzyl)-N-p-phenetyl-hexahydropyrimidin-3-ium-1-carbothioamide Formula: C20H25ClN3OS+ MolecularWeight: 390.95

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)NC(=S)N2CCC[NH+](C2)CC3=CC=CC=C3Cl

Isomeric SMILES

CCOC1=CC=C(C=C1)NC(=S)N2CCC[NH+](C2)CC3=CC=CC=C3Cl

InChI

InChI=1S/C20H24ClN3OS/c1-2-25-18-10-8-17(9-11-18)22-20(26)24-13-5-12-23(15-24)14-16-6-3-4-7-19(16)21/h3-4,6-11H,2,5,12-15H2,1H3,(H,22,26)/p+1