3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one

C20H16F3N3OS — CID 59296537

IUPAC3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C20H16F3N3OS/c1-12-5-7-13(8-6-12)26-18(28)25(17(27)19(26,2)3)14-9-10-16(24-4)15(11-14)20(21,22)23/h5-11H,1-3H3
InChIKeyDFZCRAZZWMCLBT-UHFFFAOYSA-N
MW403.43 g/mol
LogP5.48
Rot. Bonds2

About 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one

3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 59296537) has the molecular formula C20H16F3N3OS and a molecular weight of 403.43 g/mol. Its IUPAC name is 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID59296537
Molecular FormulaC20H16F3N3OS
Molecular Weight403.43 g/mol
Exact Mass403.10
IUPAC Name3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C20H16F3N3OS/c1-12-5-7-13(8-6-12)26-18(28)25(17(27)19(26,2)3)14-9-10-16(24-4)15(11-14)20(21,22)23/h5-11H,1-3H3
InChIKeyDFZCRAZZWMCLBT-UHFFFAOYSA-N
XLogP5.48
TPSA27.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 59296537) is 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C)cc3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DFZCRAZZWMCLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3OS/c1-12-5-7-13(8-6-12)26-18(28)25(17(27)19(26,2)3)14-9-10-16(24-4)15(11-14)20(21,22)23/h5-11H,1-3H3.
What are the key properties of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 403.43 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 59296537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).