4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-(4-sulfanylphenyl)imidazolidin-1-yl]-3-fluoro-2-iodobenzonitrile

C18H13FIN3OS2 — CID 88857125

IUPAC4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-(4-sulfanylphenyl)imidazolidin-1-yl]-3-fluoro-2-iodobenzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(I)c2F)C(=S)N1c1ccc(S)cc1
InChIInChI=1S/C18H13FIN3OS2/c1-18(2)16(24)22(13-8-3-10(9-21)15(20)14(13)19)17(26)23(18)11-4-6-12(25)7-5-11/h3-8,25H,1-2H3
InChIKeyQHTBRALRDYITDX-UHFFFAOYSA-N
MW497.36 g/mol
LogP4.51
Rot. Bonds2

About 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-(4-sulfanylphenyl)imidazolidin-1-yl]-3-fluoro-2-iodobenzonitrile

4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-(4-sulfanylphenyl)imidazolidin-1-yl]-3-fluoro-2-iodobenzonitrile (PubChem CID 88857125) has the molecular formula C18H13FIN3OS2 and a molecular weight of 497.36 g/mol. Its IUPAC name is 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-(4-sulfanylphenyl)imidazolidin-1-yl]-3-fluoro-2-iodobenzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-(4-sulfanylphenyl)imidazolidin-1-yl]-3-fluoro-2-iodobenzonitrile
PubChem CID88857125
Molecular FormulaC18H13FIN3OS2
Molecular Weight497.36 g/mol
Exact Mass496.95
IUPAC Name4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-(4-sulfanylphenyl)imidazolidin-1-yl]-3-fluoro-2-iodobenzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(I)c2F)C(=S)N1c1ccc(S)cc1
InChIInChI=1S/C18H13FIN3OS2/c1-18(2)16(24)22(13-8-3-10(9-21)15(20)14(13)19)17(26)23(18)11-4-6-12(25)7-5-11/h3-8,25H,1-2H3
InChIKeyQHTBRALRDYITDX-UHFFFAOYSA-N
XLogP4.51
TPSA47.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.36
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-fluoro-3-hydroxy-4-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 123686627
3-fluoro-4-[3-[4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methoxybenzonitrile
CID 88931195
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-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 163929795
4-[3-(3,5-difluoro-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122423130
2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 118884111
3-(3-chloro-2-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-(4-methylsulfonylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 88856179
4-[4-(fluoromethyl)-4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-iodobenzonitrile
CID 15952992
3-fluoro-4-[3-[3-fluoro-4-[4-(3-methoxyazetidin-1-yl)-4-oxobutyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 121300888
2-chloro-4-[4,4-dimethyl-5-oxo-3-[4-(4-propan-2-yloxyphenyl)phenyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 170669690
4-[3-[4-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluorophenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile
CID 146597903

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-(4-sulfanylphenyl)imidazolidin-1-yl]-3-fluoro-2-iodobenzonitrile?
The IUPAC name of 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-(4-sulfanylphenyl)imidazolidin-1-yl]-3-fluoro-2-iodobenzonitrile (CID 88857125) is 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-(4-sulfanylphenyl)imidazolidin-1-yl]-3-fluoro-2-iodobenzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-(4-sulfanylphenyl)imidazolidin-1-yl]-3-fluoro-2-iodobenzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-(4-sulfanylphenyl)imidazolidin-1-yl]-3-fluoro-2-iodobenzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(I)c2F)C(=S)N1c1ccc(S)cc1.
What is the InChIKey of 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-(4-sulfanylphenyl)imidazolidin-1-yl]-3-fluoro-2-iodobenzonitrile?
The InChIKey is QHTBRALRDYITDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FIN3OS2/c1-18(2)16(24)22(13-8-3-10(9-21)15(20)14(13)19)17(26)23(18)11-4-6-12(25)7-5-11/h3-8,25H,1-2H3.
What are the key properties of 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-(4-sulfanylphenyl)imidazolidin-1-yl]-3-fluoro-2-iodobenzonitrile?
4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-(4-sulfanylphenyl)imidazolidin-1-yl]-3-fluoro-2-iodobenzonitrile has a molecular weight of 497.36 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-5-oxo-2-sulfanylidene-3-(4-sulfanylphenyl)imidazolidin-1-yl]-3-fluoro-2-iodobenzonitrile is sourced from PubChem (CID 88857125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).