1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone

C12H9BrN2OS — CID 63697289

IUPAC1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(Sc2ccncn2)c(Br)c1
InChIInChI=1S/C12H9BrN2OS/c1-8(16)9-2-3-11(10(13)6-9)17-12-4-5-14-7-15-12/h2-7H,1H3
InChIKeyCHUQANRDEQQQLA-UHFFFAOYSA-N
MW309.19 g/mol
LogP3.59
Rot. Bonds3

About 1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone

1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone (PubChem CID 63697289) has the molecular formula C12H9BrN2OS and a molecular weight of 309.19 g/mol. Its IUPAC name is 1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone
PubChem CID63697289
Molecular FormulaC12H9BrN2OS
Molecular Weight309.19 g/mol
Exact Mass307.96
IUPAC Name1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(Sc2ccncn2)c(Br)c1
InChIInChI=1S/C12H9BrN2OS/c1-8(16)9-2-3-11(10(13)6-9)17-12-4-5-14-7-15-12/h2-7H,1H3
InChIKeyCHUQANRDEQQQLA-UHFFFAOYSA-N
XLogP3.59
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone (CID 63697289) is 1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone is CC(=O)c1ccc(Sc2ccncn2)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone?
The InChIKey is CHUQANRDEQQQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2OS/c1-8(16)9-2-3-11(10(13)6-9)17-12-4-5-14-7-15-12/h2-7H,1H3.
What are the key properties of 1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone?
1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone has a molecular weight of 309.19 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 63697289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).