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

Systemtic Name: N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-carbothioamide Openeye Name: N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]hexahydropyrimidin-3-ium-1-carbothioamide CAS Name: N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-carbothioamide IUPAC Name: N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-carbothioamide Traditional Name: N-(3,4-dimethylphenyl)-3-(4-fluorobenzyl)hexahydropyrimidin-3-ium-1-carbothioamide Formula: C20H25FN3S+ MolecularWeight: 358.496003

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24FN3S/c1-15-4-9-19(12-16(15)2)22-20(25)24-11-3-10-23(14-24)13-17-5-7-18(21)8-6-17/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,25)/p+1