4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C21H14F3N3O2S — CID 59448808

IUPAC4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC#CCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)c1ccc(O)cc1
InChIInChI=1S/C21H14F3N3O2S/c1-3-10-26-19(30)27(15-7-4-13(12-25)17(11-15)21(22,23)24)18(29)20(26,2)14-5-8-16(28)9-6-14/h1,4-9,11,28H,10H2,2H3
InChIKeyHJPRCVSFWOOKLT-UHFFFAOYSA-N
MW429.42 g/mol
LogP3.76
Rot. Bonds3

About 4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59448808) has the molecular formula C21H14F3N3O2S and a molecular weight of 429.42 g/mol. Its IUPAC name is 4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59448808
Molecular FormulaC21H14F3N3O2S
Molecular Weight429.42 g/mol
Exact Mass429.08
IUPAC Name4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC#CCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)c1ccc(O)cc1
InChIInChI=1S/C21H14F3N3O2S/c1-3-10-26-19(30)27(15-7-4-13(12-25)17(11-15)21(22,23)24)18(29)20(26,2)14-5-8-16(28)9-6-14/h1,4-9,11,28H,10H2,2H3
InChIKeyHJPRCVSFWOOKLT-UHFFFAOYSA-N
XLogP3.76
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-hydroxyphenyl)-4-methyl-3-methylsulfanyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 87317776
methyl 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-hydroxyphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]propanoate
CID 59448749
4-(5-imino-4,4-dimethyl-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 54037240
4-[3-cyclopentyl-4-(4-hydroxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59235272
4-[4,4-bis(chloromethyl)-3-(4-hydroxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 89072144
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 102002891
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid
CID 25132127
4-[4-ethyl-4-(4-hydroxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59448771
4-(4,4-dimethyl-3-octyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91195000
4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 173055273
4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 134374743

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 59448808) is 4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C#CCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)c1ccc(O)cc1.
What is the InChIKey of 4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is HJPRCVSFWOOKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2S/c1-3-10-26-19(30)27(15-7-4-13(12-25)17(11-15)21(22,23)24)18(29)20(26,2)14-5-8-16(28)9-6-14/h1,4-9,11,28H,10H2,2H3.
What are the key properties of 4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 429.42 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59448808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).