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

C20H13F6N3OS — CID 59296587

IUPAC3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(F)(F)F)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C20H13F6N3OS/c1-18(2)16(30)28(13-8-9-15(27-3)14(10-13)20(24,25)26)17(31)29(18)12-6-4-11(5-7-12)19(21,22)23/h4-10H,1-2H3
InChIKeyUJGJFENZQDMKQJ-UHFFFAOYSA-N
MW457.40 g/mol
LogP6.19
Rot. Bonds2

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

3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one (PubChem CID 59296587) has the molecular formula C20H13F6N3OS and a molecular weight of 457.40 g/mol. Its IUPAC name is 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one.

Molecular Properties

Compound Name3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one
PubChem CID59296587
Molecular FormulaC20H13F6N3OS
Molecular Weight457.40 g/mol
Exact Mass457.07
IUPAC Name3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(F)(F)F)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C20H13F6N3OS/c1-18(2)16(30)28(13-8-9-15(27-3)14(10-13)20(24,25)26)17(31)29(18)12-6-4-11(5-7-12)19(21,22)23/h4-10H,1-2H3
InChIKeyUJGJFENZQDMKQJ-UHFFFAOYSA-N
XLogP6.19
TPSA27.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.40
LogP ≤ 56.19
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-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one?
The IUPAC name of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one (CID 59296587) is 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one.
What is the SMILES notation for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one?
The canonical SMILES for 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(C(F)(F)F)cc3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one?
The InChIKey is UJGJFENZQDMKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N3OS/c1-18(2)16(30)28(13-8-9-15(27-3)14(10-13)20(24,25)26)17(31)29(18)12-6-4-11(5-7-12)19(21,22)23/h4-10H,1-2H3.
What are the key properties of 3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one?
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one has a molecular weight of 457.40 g/mol, XLogP of 6.19, 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-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one is sourced from PubChem (CID 59296587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).