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

C₂₀H₁₈F₃N₃OS — CID 163642921

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

4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 163642921) has the molecular formula C₂₀H₁₈F₃N₃OS and a molecular weight of 405.45 g/mol. Its IUPAC name is 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 163642921
• Molecular Formula: C₂₀H₁₈F₃N₃OS
• Molecular Weight: 405.45 g/mol
• Exact Mass: 405.11
• IUPAC Name: 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: C=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(S)N(c2ccc(O)cc2)C1(C)C
• InChI: InChI=1S/C20H18F3N3OS/c1-12-19(2,3)26(14-6-8-16(27)9-7-14)18(28)25(12)15-5-4-13(11-24)17(10-15)20(21,22)23/h4-10,18,27-28H,1H2,2-3H3
• InChIKey: IFUWWQCCDXDSCZ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 50.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.45
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 163642921) is 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(S)N(c2ccc(O)cc2)C1(C)C.

What is the InChIKey of 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is IFUWWQCCDXDSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c1-12-19(2,3)26(14-6-8-16(27)9-7-14)18(28)25(12)15-5-4-13(11-24)17(10-15)20(21,22)23/h4-10,18,27-28H,1H2,2-3H3.

What are the key properties of 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 405.45 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-methylidene-2-sulfanylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 163642921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163642921 — identifiers, structure, computed properties (public domain)

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