5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione

C12H10BrFN2S — CID 106479199

IUPAC5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(Cc2cccc(F)c2)nc(=S)c1Br
InChIInChI=1S/C12H10BrFN2S/c1-7-11(13)12(17)16-10(15-7)6-8-3-2-4-9(14)5-8/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeySPHVAVVSBZLDFQ-UHFFFAOYSA-N
MW313.20 g/mol
LogP3.94
Rot. Bonds2

About 5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione

5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479199) has the molecular formula C12H10BrFN2S and a molecular weight of 313.20 g/mol. Its IUPAC name is 5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479199
Molecular FormulaC12H10BrFN2S
Molecular Weight313.20 g/mol
Exact Mass311.97
IUPAC Name5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(Cc2cccc(F)c2)nc(=S)c1Br
InChIInChI=1S/C12H10BrFN2S/c1-7-11(13)12(17)16-10(15-7)6-8-3-2-4-9(14)5-8/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeySPHVAVVSBZLDFQ-UHFFFAOYSA-N
XLogP3.94
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(3-methoxyphenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479173
6-bromo-2-[(3-fluorophenyl)methyl]-4-methyl-1H-benzimidazole
CID 104574451
5-bromo-2-[(3-chlorophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480727
6-cyclopropyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106478559
5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106480403
5-bromo-2-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481027
6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106482009
2-[(3-fluorophenyl)methyl]-1H-imidazole-5-carboxylic acid
CID 62251169
5-ethyl-2-[(3-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 63613280
5-bromo-2-[(3-fluorophenyl)methyl]-N,6-dimethylpyrimidin-4-amine
CID 66306858
2-[(3,4-dimethylphenyl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476692
5-bromo-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione
CID 106479217

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione (CID 106479199) is 5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione is Cc1[nH]c(Cc2cccc(F)c2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is SPHVAVVSBZLDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2S/c1-7-11(13)12(17)16-10(15-7)6-8-3-2-4-9(14)5-8/h2-5H,6H2,1H3,(H,15,16,17).
What are the key properties of 5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 313.20 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).