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

C19H14F3N3O2S — CID 59448736

IUPAC4-[4-(4-hydroxyphenyl)-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)C1(C)c1ccc(O)cc1
InChIInChI=1S/C19H14F3N3O2S/c1-18(12-4-7-14(26)8-5-12)16(27)25(17(28)24(18)2)13-6-3-11(10-23)15(9-13)19(20,21)22/h3-9,26H,1-2H3
InChIKeyFZWJFWGWHIAQON-UHFFFAOYSA-N
MW405.40 g/mol
LogP3.76
Rot. Bonds2

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

4-[4-(4-hydroxyphenyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59448736) has the molecular formula C19H14F3N3O2S and a molecular weight of 405.40 g/mol. Its IUPAC name is 4-[4-(4-hydroxyphenyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(4-hydroxyphenyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59448736
Molecular FormulaC19H14F3N3O2S
Molecular Weight405.40 g/mol
Exact Mass405.08
IUPAC Name4-[4-(4-hydroxyphenyl)-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)C1(C)c1ccc(O)cc1
InChIInChI=1S/C19H14F3N3O2S/c1-18(12-4-7-14(26)8-5-12)16(27)25(17(28)24(18)2)13-6-3-11(10-23)15(9-13)19(20,21)22/h3-9,26H,1-2H3
InChIKeyFZWJFWGWHIAQON-UHFFFAOYSA-N
XLogP3.76
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4r)-4-(4-Hydroxyphenyl)-3,4-Dimethyl-2,5-Dioxoimidazolidin-1-Yl]-2-(Trifluoromethyl)benzonitrile
CID 24811980
4-[4-(Hydroxymethyl)-4-(4-hydroxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 24811982
4-[(4S)-4-(4-hydroxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168285763
4-[5-[4-(1-Hydroxyethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 15951912
4-[4-(4-Hydroxyphenyl)-4-methyl-2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 24811878
4-[4-(4-Hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 24812199
4-[(4S)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59235263
4-[4-(4-Hydroxyphenyl)-4-methyl-2,5-dioxo-3-prop-2-enylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59448744
4-[4-(4-Hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile
CID 59448793
4-[4-(4-Methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 67230988
4-[4-(Hydroxymethyl)-4-(4-methoxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 71451843
4-[4-(4-Hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-5-methyl-2-(trifluoromethyl)benzonitrile
CID 71460776

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxyphenyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(4-hydroxyphenyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 59448736) is 4-[4-(4-hydroxyphenyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(4-hydroxyphenyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(4-hydroxyphenyl)-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)C1(C)c1ccc(O)cc1.
What is the InChIKey of 4-[4-(4-hydroxyphenyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is FZWJFWGWHIAQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2S/c1-18(12-4-7-14(26)8-5-12)16(27)25(17(28)24(18)2)13-6-3-11(10-23)15(9-13)19(20,21)22/h3-9,26H,1-2H3.
What are the key properties of 4-[4-(4-hydroxyphenyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-(4-hydroxyphenyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 405.40 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxyphenyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59448736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).