4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2-methylsulfonylsulfanyl-5-oxoimidazol-1-yl]-2-(trifluoromethyl)benzonitrile

C20H15F4N3O3S3 — CID 90791009

IUPAC4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2-methylsulfonylsulfanyl-5-oxoimidazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(CSc2ccc(F)cc2)N=C(SS(C)(=O)=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H15F4N3O3S3/c1-19(11-31-15-7-4-13(21)5-8-15)17(28)27(18(26-19)32-33(2,29)30)14-6-3-12(10-25)16(9-14)20(22,23)24/h3-9H,11H2,1-2H3
InChIKeyHXEHCKTYIKWWLM-UHFFFAOYSA-N
MW517.55 g/mol
LogP4.66
Rot. Bonds5

About 4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2-methylsulfonylsulfanyl-5-oxoimidazol-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2-methylsulfonylsulfanyl-5-oxoimidazol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90791009) has the molecular formula C20H15F4N3O3S3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2-methylsulfonylsulfanyl-5-oxoimidazol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2-methylsulfonylsulfanyl-5-oxoimidazol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90791009
Molecular FormulaC20H15F4N3O3S3
Molecular Weight517.55 g/mol
Exact Mass517.02
IUPAC Name4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2-methylsulfonylsulfanyl-5-oxoimidazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(CSc2ccc(F)cc2)N=C(SS(C)(=O)=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H15F4N3O3S3/c1-19(11-31-15-7-4-13(21)5-8-15)17(28)27(18(26-19)32-33(2,29)30)14-6-3-12(10-25)16(9-14)20(22,23)24/h3-9H,11H2,1-2H3
InChIKeyHXEHCKTYIKWWLM-UHFFFAOYSA-N
XLogP4.66
TPSA90.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

4-[(4R)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-3-methylsulfonyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 162587618
4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 90768338
4-[3-(2-fluoroethyl)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 139729824
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 11162285
4-[(4S)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-3-methylsulfonyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 46893944
4-(4,4-dimethyl-2-methylsulfanyl-5-sulfanylideneimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
CID 22116921
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[(4R)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 46893688
4-(4-methyl-3-methylsulfonyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91244002
2-(trifluoromethyl)-4-(3,3,5-trimethyl-2-oxoindol-1-yl)benzonitrile
CID 156558710
4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 102002891
4-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2-methylsulfonylsulfanyl-5-oxoimidazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2-methylsulfonylsulfanyl-5-oxoimidazol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 90791009) is 4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2-methylsulfonylsulfanyl-5-oxoimidazol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2-methylsulfonylsulfanyl-5-oxoimidazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2-methylsulfonylsulfanyl-5-oxoimidazol-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(CSc2ccc(F)cc2)N=C(SS(C)(=O)=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2-methylsulfonylsulfanyl-5-oxoimidazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is HXEHCKTYIKWWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O3S3/c1-19(11-31-15-7-4-13(21)5-8-15)17(28)27(18(26-19)32-33(2,29)30)14-6-3-12(10-25)16(9-14)20(22,23)24/h3-9H,11H2,1-2H3.
What are the key properties of 4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2-methylsulfonylsulfanyl-5-oxoimidazol-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2-methylsulfonylsulfanyl-5-oxoimidazol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 517.55 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2-methylsulfonylsulfanyl-5-oxoimidazol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90791009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).