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

C14H11BrF3N3OS — CID 102002891

IUPAC4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(C)CBr
InChIInChI=1S/C14H11BrF3N3OS/c1-13(7-15)11(22)21(12(23)20(13)2)9-4-3-8(6-19)10(5-9)14(16,17)18/h3-5H,7H2,1-2H3/t13-/m0/s1
InChIKeyNAPCBXJEPRJJBM-ZDUSSCGKSA-N
MW406.23 g/mol
LogP3.29
Rot. Bonds2

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

4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 102002891) has the molecular formula C14H11BrF3N3OS and a molecular weight of 406.23 g/mol. Its IUPAC name is 4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID102002891
Molecular FormulaC14H11BrF3N3OS
Molecular Weight406.23 g/mol
Exact Mass404.98
IUPAC Name4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(C)CBr
InChIInChI=1S/C14H11BrF3N3OS/c1-13(7-15)11(22)21(12(23)20(13)2)9-4-3-8(6-19)10(5-9)14(16,17)18/h3-5H,7H2,1-2H3/t13-/m0/s1
InChIKeyNAPCBXJEPRJJBM-ZDUSSCGKSA-N
XLogP3.29
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4-dimethyl-3-octyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91195000
4-[(5R)-1-methyl-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 146065706
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-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
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-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]heptyl]piperazine-1-carbonitrile
CID 22563118
7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylheptane-1-sulfonamide
CID 11398247
9-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylnonane-1-sulfonamide
CID 11157043
4-[4,4-dimethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 123927859
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-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 102002891) is 4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(C)CBr.
What is the InChIKey of 4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is NAPCBXJEPRJJBM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H11BrF3N3OS/c1-13(7-15)11(22)21(12(23)20(13)2)9-4-3-8(6-19)10(5-9)14(16,17)18/h3-5H,7H2,1-2H3/t13-/m0/s1.
What are the key properties of 4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 406.23 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 102002891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).