4-[4,4-dimethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C19H15F3N4OS — CID 123927859

IUPAC4-[4,4-dimethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1Cc1cccnc1
InChIInChI=1S/C19H15F3N4OS/c1-18(2)16(27)26(17(28)25(18)11-12-4-3-7-24-10-12)14-6-5-13(9-23)15(8-14)19(20,21)22/h3-8,10H,11H2,1-2H3
InChIKeyXUXBSNOHWPGVPG-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.88
Rot. Bonds3

About 4-[4,4-dimethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 123927859) has the molecular formula C19H15F3N4OS and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-[4,4-dimethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID123927859
Molecular FormulaC19H15F3N4OS
Molecular Weight404.42 g/mol
Exact Mass404.09
IUPAC Name4-[4,4-dimethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1Cc1cccnc1
InChIInChI=1S/C19H15F3N4OS/c1-18(2)16(27)26(17(28)25(18)11-12-4-3-7-24-10-12)14-6-5-13(9-23)15(8-14)19(20,21)22/h3-8,10H,11H2,1-2H3
InChIKeyXUXBSNOHWPGVPG-UHFFFAOYSA-N
XLogP3.88
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.88
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-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 118182315
4-[3-[[6-(1-imino-1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 51030847
4-(4,4-dimethyl-3-octyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91195000
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid
CID 25132127
4-[4,4-dimethyl-3-[7-(4-methylpiperazin-1-yl)heptyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562625
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 15952779
4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58360653
4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 102002891
4-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]heptyl]piperazine-1-carbonitrile
CID 22563118
9-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylnonane-1-sulfonamide
CID 11157043
7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylheptane-1-sulfonamide
CID 11398247

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 123927859) is 4-[4,4-dimethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1Cc1cccnc1.
What is the InChIKey of 4-[4,4-dimethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XUXBSNOHWPGVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4OS/c1-18(2)16(27)26(17(28)25(18)11-12-4-3-7-24-10-12)14-6-5-13(9-23)15(8-14)19(20,21)22/h3-8,10H,11H2,1-2H3.
What are the key properties of 4-[4,4-dimethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 404.42 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 123927859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).