4-(4,4-dimethyl-2-methylsulfanyl-5-sulfanylideneimidazol-1-yl)-2-(trifluoromethyl)benzonitrile

C14H12F3N3S2 — CID 22116921

IUPAC4-(4,4-dimethyl-2-methylsulfanyl-5-sulfanylideneimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCSC1=NC(C)(C)C(=S)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3S2/c1-13(2)11(21)20(12(19-13)22-3)9-5-4-8(7-18)10(6-9)14(15,16)17/h4-6H,1-3H3
InChIKeyREJCVDSBNPPOQG-UHFFFAOYSA-N
MW343.40 g/mol
LogP4.22
Rot. Bonds1

About 4-(4,4-dimethyl-2-methylsulfanyl-5-sulfanylideneimidazol-1-yl)-2-(trifluoromethyl)benzonitrile

4-(4,4-dimethyl-2-methylsulfanyl-5-sulfanylideneimidazol-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 22116921) has the molecular formula C14H12F3N3S2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 4-(4,4-dimethyl-2-methylsulfanyl-5-sulfanylideneimidazol-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4,4-dimethyl-2-methylsulfanyl-5-sulfanylideneimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID22116921
Molecular FormulaC14H12F3N3S2
Molecular Weight343.40 g/mol
Exact Mass343.04
IUPAC Name4-(4,4-dimethyl-2-methylsulfanyl-5-sulfanylideneimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCSC1=NC(C)(C)C(=S)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3S2/c1-13(2)11(21)20(12(19-13)22-3)9-5-4-8(7-18)10(6-9)14(15,16)17/h4-6H,1-3H3
InChIKeyREJCVDSBNPPOQG-UHFFFAOYSA-N
XLogP4.22
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 15952779
4-[3-(3,5-difluoro-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122423130
4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 102002891
4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 90768338
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 11162285
4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2-methylsulfonylsulfanyl-5-oxoimidazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 90791009
4-[4,4-dimethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 123927859
4-[3-[2-fluoro-4-(4-methylsulfanyloxyphenyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 163986553
4-(4,4-dimethyl-3-octyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91195000
4-[(4S)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-3-methylsulfonyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 46893944

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-2-methylsulfanyl-5-sulfanylideneimidazol-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4,4-dimethyl-2-methylsulfanyl-5-sulfanylideneimidazol-1-yl)-2-(trifluoromethyl)benzonitrile (CID 22116921) is 4-(4,4-dimethyl-2-methylsulfanyl-5-sulfanylideneimidazol-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4,4-dimethyl-2-methylsulfanyl-5-sulfanylideneimidazol-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4,4-dimethyl-2-methylsulfanyl-5-sulfanylideneimidazol-1-yl)-2-(trifluoromethyl)benzonitrile is CSC1=NC(C)(C)C(=S)N1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4,4-dimethyl-2-methylsulfanyl-5-sulfanylideneimidazol-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is REJCVDSBNPPOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3S2/c1-13(2)11(21)20(12(19-13)22-3)9-5-4-8(7-18)10(6-9)14(15,16)17/h4-6H,1-3H3.
What are the key properties of 4-(4,4-dimethyl-2-methylsulfanyl-5-sulfanylideneimidazol-1-yl)-2-(trifluoromethyl)benzonitrile?
4-(4,4-dimethyl-2-methylsulfanyl-5-sulfanylideneimidazol-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 343.40 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-2-methylsulfanyl-5-sulfanylideneimidazol-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22116921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).