4-[4,4-bis(chloromethyl)-3-(4-hydroxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C19H12Cl2F3N3O2S — CID 89072144

IUPAC4-[4,4-bis(chloromethyl)-3-(4-hydroxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)C(CCl)(CCl)N(c3ccc(O)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C19H12Cl2F3N3O2S/c20-9-18(10-21)16(29)26(17(30)27(18)12-3-5-14(28)6-4-12)13-2-1-11(8-25)15(7-13)19(22,23)24/h1-7,28H,9-10H2
InChIKeyIHNOTRNJHDDUKK-UHFFFAOYSA-N
MW474.29 g/mol
LogP4.64
Rot. Bonds4

About 4-[4,4-bis(chloromethyl)-3-(4-hydroxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-bis(chloromethyl)-3-(4-hydroxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 89072144) has the molecular formula C19H12Cl2F3N3O2S and a molecular weight of 474.29 g/mol. Its IUPAC name is 4-[4,4-bis(chloromethyl)-3-(4-hydroxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-bis(chloromethyl)-3-(4-hydroxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID89072144
Molecular FormulaC19H12Cl2F3N3O2S
Molecular Weight474.29 g/mol
Exact Mass473.00
IUPAC Name4-[4,4-bis(chloromethyl)-3-(4-hydroxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)C(CCl)(CCl)N(c3ccc(O)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C19H12Cl2F3N3O2S/c20-9-18(10-21)16(29)26(17(30)27(18)12-3-5-14(28)6-4-12)13-2-1-11(8-25)15(7-13)19(22,23)24/h1-7,28H,9-10H2
InChIKeyIHNOTRNJHDDUKK-UHFFFAOYSA-N
XLogP4.64
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.29
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 15952779
4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 15952783
4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59448808
4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 134374743
4-[3-(3,5-difluoro-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122423130
4-[5-[4-(methylaminomethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 86609861
4-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]butanamide
CID 15951523
4-[3-[4-(4-hydroxybutoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169195282
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-propan-2-ylbenzamide
CID 86280583
4-[1-[4-(3-cyanopropyl)phenyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 25267778
4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 102002891

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-bis(chloromethyl)-3-(4-hydroxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-bis(chloromethyl)-3-(4-hydroxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 89072144) is 4-[4,4-bis(chloromethyl)-3-(4-hydroxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-bis(chloromethyl)-3-(4-hydroxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-bis(chloromethyl)-3-(4-hydroxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=O)C(CCl)(CCl)N(c3ccc(O)cc3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 4-[4,4-bis(chloromethyl)-3-(4-hydroxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is IHNOTRNJHDDUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3N3O2S/c20-9-18(10-21)16(29)26(17(30)27(18)12-3-5-14(28)6-4-12)13-2-1-11(8-25)15(7-13)19(22,23)24/h1-7,28H,9-10H2.
What are the key properties of 4-[4,4-bis(chloromethyl)-3-(4-hydroxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4,4-bis(chloromethyl)-3-(4-hydroxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 474.29 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-bis(chloromethyl)-3-(4-hydroxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 89072144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).