[4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] thiohypofluorite

C18H13F4N3O3S2 — CID 145082875

IUPAC[4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] thiohypofluorite
SMILESCC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=S)N1c1ccc(SF)cc1
InChIInChI=1S/C18H13F4N3O3S2/c1-17(2)15(26)23(16(29)24(17)10-3-6-12(30-22)7-4-10)11-5-8-14(25(27)28)13(9-11)18(19,20)21/h3-9H,1-2H3
InChIKeyCTUYRXAJKCFCPH-UHFFFAOYSA-N
MW459.45 g/mol
LogP5.51
Rot. Bonds4

About [4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] thiohypofluorite

[4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] thiohypofluorite (PubChem CID 145082875) has the molecular formula C18H13F4N3O3S2 and a molecular weight of 459.45 g/mol. Its IUPAC name is [4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] thiohypofluorite.

Molecular Properties

Compound Name[4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] thiohypofluorite
PubChem CID145082875
Molecular FormulaC18H13F4N3O3S2
Molecular Weight459.45 g/mol
Exact Mass459.03
IUPAC Name[4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] thiohypofluorite
SMILESCC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=S)N1c1ccc(SF)cc1
InChIInChI=1S/C18H13F4N3O3S2/c1-17(2)15(26)23(16(29)24(17)10-3-6-12(30-22)7-4-10)11-5-8-14(25(27)28)13(9-11)18(19,20)21/h3-9H,1-2H3
InChIKeyCTUYRXAJKCFCPH-UHFFFAOYSA-N
XLogP5.51
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] hypoiodite
CID 118886773
5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 68884160
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 15952779
4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one
CID 59296587
1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 59296542
1-(5-iodopentyl)-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 46945768
1-[7-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]heptyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione;5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 160756691
1-[2-[2-(2-iodoethoxy)ethoxy]ethyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 66751104
1-[2-[2-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]ethoxy]ethyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione;5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 157314100
4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 163929795
4-[3-[4-(4-hydroxybutoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169195282

Frequently Asked Questions

What is the IUPAC name of [4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] thiohypofluorite?
The IUPAC name of [4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] thiohypofluorite (CID 145082875) is [4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] thiohypofluorite.
What is the SMILES notation for [4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] thiohypofluorite?
The canonical SMILES for [4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] thiohypofluorite is CC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=S)N1c1ccc(SF)cc1.
What is the InChIKey of [4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] thiohypofluorite?
The InChIKey is CTUYRXAJKCFCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O3S2/c1-17(2)15(26)23(16(29)24(17)10-3-6-12(30-22)7-4-10)11-5-8-14(25(27)28)13(9-11)18(19,20)21/h3-9H,1-2H3.
What are the key properties of [4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] thiohypofluorite?
[4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] thiohypofluorite has a molecular weight of 459.45 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] thiohypofluorite is sourced from PubChem (CID 145082875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).