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

C10H8BrFN2OS — CID 82997214

IUPAC5-(3-bromo-4-fluorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCC1(c2ccc(F)c(Br)c2)NC(=S)NC1=O
InChIInChI=1S/C10H8BrFN2OS/c1-10(8(15)13-9(16)14-10)5-2-3-7(12)6(11)4-5/h2-4H,1H3,(H2,13,14,15,16)
InChIKeyYEFPUNHSHDDJIW-UHFFFAOYSA-N
MW303.16 g/mol
LogP1.81
Rot. Bonds1

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

5-(3-bromo-4-fluorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 82997214) has the molecular formula C10H8BrFN2OS and a molecular weight of 303.16 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-(3-bromo-4-fluorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID82997214
Molecular FormulaC10H8BrFN2OS
Molecular Weight303.16 g/mol
Exact Mass301.95
IUPAC Name5-(3-bromo-4-fluorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCC1(c2ccc(F)c(Br)c2)NC(=S)NC1=O
InChIInChI=1S/C10H8BrFN2OS/c1-10(8(15)13-9(16)14-10)5-2-3-7(12)6(11)4-5/h2-4H,1H3,(H2,13,14,15,16)
InChIKeyYEFPUNHSHDDJIW-UHFFFAOYSA-N
XLogP1.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-(3-bromo-4-fluorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one (CID 82997214) is 5-(3-bromo-4-fluorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-(3-bromo-4-fluorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-(3-bromo-4-fluorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one is CC1(c2ccc(F)c(Br)c2)NC(=S)NC1=O.
What is the InChIKey of 5-(3-bromo-4-fluorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is YEFPUNHSHDDJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN2OS/c1-10(8(15)13-9(16)14-10)5-2-3-7(12)6(11)4-5/h2-4H,1H3,(H2,13,14,15,16).
What are the key properties of 5-(3-bromo-4-fluorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one?
5-(3-bromo-4-fluorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 303.16 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-fluorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 82997214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).