3-(3-fluorophenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C18H15FN2O3S2 — CID 71958479

IUPAC3-(3-fluorophenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=S)N(c2cccc(F)c2)C(=O)C1=Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H15FN2O3S2/c1-20-16(10-12-6-8-15(9-7-12)26(2,23)24)17(22)21(18(20)25)14-5-3-4-13(19)11-14/h3-11H,1-2H3
InChIKeyYCFNXIFBGVRVCW-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.83
Rot. Bonds3

About 3-(3-fluorophenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

3-(3-fluorophenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 71958479) has the molecular formula C18H15FN2O3S2 and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID71958479
Molecular FormulaC18H15FN2O3S2
Molecular Weight390.46 g/mol
Exact Mass390.05
IUPAC Name3-(3-fluorophenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=S)N(c2cccc(F)c2)C(=O)C1=Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H15FN2O3S2/c1-20-16(10-12-6-8-15(9-7-12)26(2,23)24)17(22)21(18(20)25)14-5-3-4-13(19)11-14/h3-11H,1-2H3
InChIKeyYCFNXIFBGVRVCW-UHFFFAOYSA-N
XLogP2.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(3-fluorophenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 71958479) is 3-(3-fluorophenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is CN1C(=S)N(c2cccc(F)c2)C(=O)C1=Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is YCFNXIFBGVRVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3S2/c1-20-16(10-12-6-8-15(9-7-12)26(2,23)24)17(22)21(18(20)25)14-5-3-4-13(19)11-14/h3-11H,1-2H3.
What are the key properties of 3-(3-fluorophenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
3-(3-fluorophenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 390.46 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-methyl-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 71958479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).