N-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-carbothioamide

Systemtic Name: N-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-carbothioamide Openeye Name: N-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]hexahydropyrimidin-3-ium-1-carbothioamide CAS Name: N-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-carbothioamide IUPAC Name: N-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinan-3-ium-1-carbothioamide Traditional Name: N-(3,5-dimethylphenyl)-3-(2-fluorobenzyl)hexahydropyrimidin-3-ium-1-carbothioamide Formula: C20H25FN3S+ MolecularWeight: 358.496003

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)NC(=S)N2CCC[NH+](C2)CC3=CC=CC=C3F)C

Isomeric SMILES

CC1=CC(=CC(=C1)NC(=S)N2CCC[NH+](C2)CC3=CC=CC=C3F)C

InChI

InChI=1S/C20H24FN3S/c1-15-10-16(2)12-18(11-15)22-20(25)24-9-5-8-23(14-24)13-17-6-3-4-7-19(17)21/h3-4,6-7,10-12H,5,8-9,13-14H2,1-2H3,(H,22,25)/p+1