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

C18H13F3IN3O4S — CID 118886773

IUPAC[4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] hypoiodite
SMILESCC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=S)N1c1ccc(OI)cc1
InChIInChI=1S/C18H13F3IN3O4S/c1-17(2)15(26)23(16(30)24(17)10-3-6-12(29-22)7-4-10)11-5-8-14(25(27)28)13(9-11)18(19,20)21/h3-9H,1-2H3
InChIKeyVCUYNUDZQSYDAU-UHFFFAOYSA-N
MW551.28 g/mol
LogP5.26
Rot. Bonds4

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

[4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] hypoiodite (PubChem CID 118886773) has the molecular formula C18H13F3IN3O4S and a molecular weight of 551.28 g/mol. Its IUPAC name is [4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] hypoiodite.

Molecular Properties

Compound Name[4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] hypoiodite
PubChem CID118886773
Molecular FormulaC18H13F3IN3O4S
Molecular Weight551.28 g/mol
Exact Mass550.96
IUPAC Name[4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] hypoiodite
SMILESCC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=S)N1c1ccc(OI)cc1
InChIInChI=1S/C18H13F3IN3O4S/c1-17(2)15(26)23(16(30)24(17)10-3-6-12(29-22)7-4-10)11-5-8-14(25(27)28)13(9-11)18(19,20)21/h3-9H,1-2H3
InChIKeyVCUYNUDZQSYDAU-UHFFFAOYSA-N
XLogP5.26
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.28
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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] thiohypofluorite
CID 145082875
4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 163929795
1-(5-iodopentyl)-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 46945768
1-[2-[2-(2-iodoethoxy)ethoxy]ethyl]-5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 66751104
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
4-[3-[4-(4-hydroxybutoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169195282
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylidene-1-[4-(trifluoromethyl)phenyl]imidazolidin-4-one
CID 59296587
4-[4,4-dimethyl-5-oxo-3-[4-[2-(2-pentoxyethoxy)ethoxy]phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122429098
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-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 74221108

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] hypoiodite?
The IUPAC name of [4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] hypoiodite (CID 118886773) is [4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] hypoiodite.
What is the SMILES notation for [4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] hypoiodite?
The canonical SMILES for [4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] hypoiodite is CC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=S)N1c1ccc(OI)cc1.
What is the InChIKey of [4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] hypoiodite?
The InChIKey is VCUYNUDZQSYDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3IN3O4S/c1-17(2)15(26)23(16(30)24(17)10-3-6-12(29-22)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] hypoiodite?
[4-[5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl] hypoiodite has a molecular weight of 551.28 g/mol, XLogP of 5.26, 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] hypoiodite is sourced from PubChem (CID 118886773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).