2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine

C11H8BrFN2S — CID 47095311

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine
SMILESFc1cc(Br)ccc1CSc1ncccn1
InChIInChI=1S/C11H8BrFN2S/c12-9-3-2-8(10(13)6-9)7-16-11-14-4-1-5-15-11/h1-6H,7H2
InChIKeyAFOQSHLWWAABGD-UHFFFAOYSA-N
MW299.17 g/mol
LogP3.67
Rot. Bonds3

About 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine (PubChem CID 47095311) has the molecular formula C11H8BrFN2S and a molecular weight of 299.17 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine
PubChem CID47095311
Molecular FormulaC11H8BrFN2S
Molecular Weight299.17 g/mol
Exact Mass297.96
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine
SMILESFc1cc(Br)ccc1CSc1ncccn1
InChIInChI=1S/C11H8BrFN2S/c12-9-3-2-8(10(13)6-9)7-16-11-14-4-1-5-15-11/h1-6H,7H2
InChIKeyAFOQSHLWWAABGD-UHFFFAOYSA-N
XLogP3.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine with MolForge

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

Launch Full Analysis

Related Compounds

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 47110970
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 43385187
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 55029322
4-bromo-2-fluoro-1-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 55027326
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 43438726
2-[(4-bromo-2-fluorophenyl)methyl]pyridin-3-ol
CID 57265837
2-[(4-bromophenyl)methylsulfanyl]pyrimidine
CID 19727890
3-[(4-bromo-2-fluorophenyl)methoxy]pyridin-2-amine
CID 43438660
2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidine
CID 47124414
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61301260
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene
CID 63458635

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine (CID 47095311) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine is Fc1cc(Br)ccc1CSc1ncccn1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine?
The InChIKey is AFOQSHLWWAABGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2S/c12-9-3-2-8(10(13)6-9)7-16-11-14-4-1-5-15-11/h1-6H,7H2.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine has a molecular weight of 299.17 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 47095311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).