5-(3-bromo-4-fluorophenyl)-5-(4-hydroxyphenyl)-3-methyl-2-sulfanylideneimidazolidin-4-one

C16H12BrFN2O2S — CID 59763912

IUPAC5-(3-bromo-4-fluorophenyl)-5-(4-hydroxyphenyl)-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)C(c2ccc(O)cc2)(c2ccc(F)c(Br)c2)NC1=S
InChIInChI=1S/C16H12BrFN2O2S/c1-20-14(22)16(19-15(20)23,9-2-5-11(21)6-3-9)10-4-7-13(18)12(17)8-10/h2-8,21H,1H3,(H,19,23)
InChIKeyMZTRVBFACXBECX-UHFFFAOYSA-N
MW395.25 g/mol
LogP2.88
Rot. Bonds2

About 5-(3-bromo-4-fluorophenyl)-5-(4-hydroxyphenyl)-3-methyl-2-sulfanylideneimidazolidin-4-one

5-(3-bromo-4-fluorophenyl)-5-(4-hydroxyphenyl)-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 59763912) has the molecular formula C16H12BrFN2O2S and a molecular weight of 395.25 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-5-(4-hydroxyphenyl)-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-(3-bromo-4-fluorophenyl)-5-(4-hydroxyphenyl)-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID59763912
Molecular FormulaC16H12BrFN2O2S
Molecular Weight395.25 g/mol
Exact Mass393.98
IUPAC Name5-(3-bromo-4-fluorophenyl)-5-(4-hydroxyphenyl)-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)C(c2ccc(O)cc2)(c2ccc(F)c(Br)c2)NC1=S
InChIInChI=1S/C16H12BrFN2O2S/c1-20-14(22)16(19-15(20)23,9-2-5-11(21)6-3-9)10-4-7-13(18)12(17)8-10/h2-8,21H,1H3,(H,19,23)
InChIKeyMZTRVBFACXBECX-UHFFFAOYSA-N
XLogP2.88
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-fluorophenyl)-5-(4-hydroxyphenyl)-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-(3-bromo-4-fluorophenyl)-5-(4-hydroxyphenyl)-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 59763912) is 5-(3-bromo-4-fluorophenyl)-5-(4-hydroxyphenyl)-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-(3-bromo-4-fluorophenyl)-5-(4-hydroxyphenyl)-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-(3-bromo-4-fluorophenyl)-5-(4-hydroxyphenyl)-3-methyl-2-sulfanylideneimidazolidin-4-one is CN1C(=O)C(c2ccc(O)cc2)(c2ccc(F)c(Br)c2)NC1=S.
What is the InChIKey of 5-(3-bromo-4-fluorophenyl)-5-(4-hydroxyphenyl)-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MZTRVBFACXBECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O2S/c1-20-14(22)16(19-15(20)23,9-2-5-11(21)6-3-9)10-4-7-13(18)12(17)8-10/h2-8,21H,1H3,(H,19,23).
What are the key properties of 5-(3-bromo-4-fluorophenyl)-5-(4-hydroxyphenyl)-3-methyl-2-sulfanylideneimidazolidin-4-one?
5-(3-bromo-4-fluorophenyl)-5-(4-hydroxyphenyl)-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 395.25 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-fluorophenyl)-5-(4-hydroxyphenyl)-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 59763912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).