4-[4-(4-hydroxyphenyl)-4-methyl-3-methylsulfanyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C19H14F3N3O3S — CID 87317776

IUPAC4-[4-(4-hydroxyphenyl)-4-methyl-3-methylsulfanyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCSN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)c1ccc(O)cc1
InChIInChI=1S/C19H14F3N3O3S/c1-18(12-4-7-14(26)8-5-12)16(27)24(17(28)25(18)29-2)13-6-3-11(10-23)15(9-13)19(20,21)22/h3-9,26H,1-2H3
InChIKeyBPLQOMOJIYNWKH-UHFFFAOYSA-N
MW421.40 g/mol
LogP4.24
Rot. Bonds3

About 4-[4-(4-hydroxyphenyl)-4-methyl-3-methylsulfanyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-(4-hydroxyphenyl)-4-methyl-3-methylsulfanyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 87317776) has the molecular formula C19H14F3N3O3S and a molecular weight of 421.40 g/mol. Its IUPAC name is 4-[4-(4-hydroxyphenyl)-4-methyl-3-methylsulfanyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(4-hydroxyphenyl)-4-methyl-3-methylsulfanyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID87317776
Molecular FormulaC19H14F3N3O3S
Molecular Weight421.40 g/mol
Exact Mass421.07
IUPAC Name4-[4-(4-hydroxyphenyl)-4-methyl-3-methylsulfanyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCSN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)c1ccc(O)cc1
InChIInChI=1S/C19H14F3N3O3S/c1-18(12-4-7-14(26)8-5-12)16(27)24(17(28)25(18)29-2)13-6-3-11(10-23)15(9-13)19(20,21)22/h3-9,26H,1-2H3
InChIKeyBPLQOMOJIYNWKH-UHFFFAOYSA-N
XLogP4.24
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxyphenyl)-4-methyl-3-methylsulfanyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(4-hydroxyphenyl)-4-methyl-3-methylsulfanyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 87317776) is 4-[4-(4-hydroxyphenyl)-4-methyl-3-methylsulfanyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(4-hydroxyphenyl)-4-methyl-3-methylsulfanyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(4-hydroxyphenyl)-4-methyl-3-methylsulfanyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CSN1C(=O)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-3-methylsulfanyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is BPLQOMOJIYNWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3S/c1-18(12-4-7-14(26)8-5-12)16(27)24(17(28)25(18)29-2)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)-4-methyl-3-methylsulfanyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-(4-hydroxyphenyl)-4-methyl-3-methylsulfanyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 421.40 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxyphenyl)-4-methyl-3-methylsulfanyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 87317776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).