4-(2-fluoro-4,6-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione

C13H13FN2S — CID 106884676

IUPAC4-(2-fluoro-4,6-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione
SMILESCc1cc(C)c(-c2cc(C)[nH]c(=S)n2)c(F)c1
InChIInChI=1S/C13H13FN2S/c1-7-4-8(2)12(10(14)5-7)11-6-9(3)15-13(17)16-11/h4-6H,1-3H3,(H,15,16,17)
InChIKeyNJXGEPNTARAYEF-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.87
Rot. Bonds1

About 4-(2-fluoro-4,6-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione

4-(2-fluoro-4,6-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione (PubChem CID 106884676) has the molecular formula C13H13FN2S and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-(2-fluoro-4,6-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(2-fluoro-4,6-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione
PubChem CID106884676
Molecular FormulaC13H13FN2S
Molecular Weight248.33 g/mol
Exact Mass248.08
IUPAC Name4-(2-fluoro-4,6-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione
SMILESCc1cc(C)c(-c2cc(C)[nH]c(=S)n2)c(F)c1
InChIInChI=1S/C13H13FN2S/c1-7-4-8(2)12(10(14)5-7)11-6-9(3)15-13(17)16-11/h4-6H,1-3H3,(H,15,16,17)
InChIKeyNJXGEPNTARAYEF-UHFFFAOYSA-N
XLogP3.87
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.87
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

4-(3,5-difluorophenyl)-6-methyl-1H-pyrimidine-2-thione
CID 106514111
4-(2,3-difluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-2-thione
CID 107516819
4-(2-methoxy-4,5-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione
CID 116894689
4-fluoro-2-(2-fluoro-4,6-dimethylphenyl)pyridine
CID 106882652
3-(2-fluoro-4,6-dimethylphenyl)-5,6-dimethyl-1H-pyrazin-2-one
CID 106884690
6-(2-fluoro-4,6-dimethylphenyl)-5-methyl-1H-pyrimidin-2-one
CID 106884727
5-ethyl-6-(2-fluoro-4,6-dimethylphenyl)-1H-pyrimidine-4-thione
CID 106884726
4-(5-methoxy-1H-pyrrol-1-ium-2-yl)-6-methyl-1H-pyrimidine-2-thione
CID 145444993
5,6-dimethyl-3-(2,4,6-trimethylphenyl)-1H-pyrazine-2-thione
CID 106520357
4-(1-benzofuran-3-yl)-6-methyl-1H-pyrimidine-2-thione
CID 116894725
S-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl) ethanethioate
CID 3474621
2-bromo-4,6-bis(2,4,6-trimethylphenyl)pyridine
CID 131964998

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4,6-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione?
The IUPAC name of 4-(2-fluoro-4,6-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione (CID 106884676) is 4-(2-fluoro-4,6-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(2-fluoro-4,6-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(2-fluoro-4,6-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione is Cc1cc(C)c(-c2cc(C)[nH]c(=S)n2)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4,6-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione?
The InChIKey is NJXGEPNTARAYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2S/c1-7-4-8(2)12(10(14)5-7)11-6-9(3)15-13(17)16-11/h4-6H,1-3H3,(H,15,16,17).
What are the key properties of 4-(2-fluoro-4,6-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione?
4-(2-fluoro-4,6-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione has a molecular weight of 248.33 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4,6-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 106884676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).