5-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione

C12H10BrFN2S — CID 106479156

IUPAC5-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1ccc(-c2nc(=S)c(Br)c(C)[nH]2)cc1F
InChIInChI=1S/C12H10BrFN2S/c1-6-3-4-8(5-9(6)14)11-15-7(2)10(13)12(17)16-11/h3-5H,1-2H3,(H,15,16,17)
InChIKeyYOKFXOJUJQYYJO-UHFFFAOYSA-N
MW313.20 g/mol
LogP4.32
Rot. Bonds1

About 5-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione

5-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479156) has the molecular formula C12H10BrFN2S and a molecular weight of 313.20 g/mol. Its IUPAC name is 5-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479156
Molecular FormulaC12H10BrFN2S
Molecular Weight313.20 g/mol
Exact Mass311.97
IUPAC Name5-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1ccc(-c2nc(=S)c(Br)c(C)[nH]2)cc1F
InChIInChI=1S/C12H10BrFN2S/c1-6-3-4-8(5-9(6)14)11-15-7(2)10(13)12(17)16-11/h3-5H,1-2H3,(H,15,16,17)
InChIKeyYOKFXOJUJQYYJO-UHFFFAOYSA-N
XLogP4.32
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 54.32
H-Bond Donors ≤ 51
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-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione (CID 106479156) is 5-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione is Cc1ccc(-c2nc(=S)c(Br)c(C)[nH]2)cc1F.
What is the InChIKey of 5-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is YOKFXOJUJQYYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2S/c1-6-3-4-8(5-9(6)14)11-15-7(2)10(13)12(17)16-11/h3-5H,1-2H3,(H,15,16,17).
What are the key properties of 5-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 313.20 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-fluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).