4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2,5-bis(sulfanyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C19H18F3N3OS2 — CID 141297938

About 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2,5-bis(sulfanyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2,5-bis(sulfanyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 141297938) has the molecular formula C19H18F3N3OS2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2,5-bis(sulfanyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2,5-bis(sulfanyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 141297938
• Molecular Formula: C19H18F3N3OS2
• Molecular Weight: 425.50 g/mol
• Exact Mass: 425.08
• IUPAC Name: 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2,5-bis(sulfanyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)C(S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(S)N1c1ccc(O)cc1
• InChI: InChI=1S/C19H18F3N3OS2/c1-18(2)16(27)24(17(28)25(18)12-5-7-14(26)8-6-12)13-4-3-11(10-23)15(9-13)19(20,21)22/h3-9,16-17,26-28H,1-2H3
• InChIKey: NEQXKFIVWGIBRI-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 50.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.50
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-2,5-bis(sulfanyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2,5-bis(sulfanyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 141297938) is 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2,5-bis(sulfanyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2,5-bis(sulfanyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(S)N1c1ccc(O)cc1.

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

The InChIKey is NEQXKFIVWGIBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3OS2/c1-18(2)16(27)24(17(28)25(18)12-5-7-14(26)8-6-12)13-4-3-11(10-23)15(9-13)19(20,21)22/h3-9,16-17,26-28H,1-2H3.

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

4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2,5-bis(sulfanyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 425.50 g/mol, XLogP of 4.86, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2,5-bis(sulfanyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 141297938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).