4-(2,3-difluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-2-thione

C12H10F2N2S — CID 107516819

IUPAC4-(2,3-difluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-2-thione
SMILESCc1cc(-c2ccc(C)c(F)c2F)nc(=S)[nH]1
InChIInChI=1S/C12H10F2N2S/c1-6-3-4-8(11(14)10(6)13)9-5-7(2)15-12(17)16-9/h3-5H,1-2H3,(H,15,16,17)
InChIKeyQXTUHVRHZORJDU-UHFFFAOYSA-N
MW252.29 g/mol
LogP3.70
Rot. Bonds1

About 4-(2,3-difluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-2-thione

4-(2,3-difluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-2-thione (PubChem CID 107516819) has the molecular formula C12H10F2N2S and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(2,3-difluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-2-thione
PubChem CID107516819
Molecular FormulaC12H10F2N2S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name4-(2,3-difluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-2-thione
SMILESCc1cc(-c2ccc(C)c(F)c2F)nc(=S)[nH]1
InChIInChI=1S/C12H10F2N2S/c1-6-3-4-8(11(14)10(6)13)9-5-7(2)15-12(17)16-9/h3-5H,1-2H3,(H,15,16,17)
InChIKeyQXTUHVRHZORJDU-UHFFFAOYSA-N
XLogP3.70
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 53.70
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-(2,3-difluoro-4-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 107516800
4-(3,5-difluorophenyl)-6-methyl-1H-pyrimidine-2-thione
CID 106514111
4-(2-methoxy-4,5-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione
CID 116894689
4-(2-fluoro-4,6-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione
CID 106884676
4-(2,3-difluoro-4-methylphenyl)-2-ethyl-1H-pyrimidin-6-one
CID 136986671
4-(1-benzofuran-3-yl)-6-methyl-1H-pyrimidine-2-thione
CID 116894725
2-tert-butyl-6-(2,3-difluoro-4-methylphenyl)pyrimidin-4-amine
CID 107514530
6-methyl-4-(4-propylphenyl)-1H-pyrimidine-2-thione
CID 106517184
6-(2,3-difluoro-4-methylphenyl)-1H-pyrazine-2-thione
CID 107516793
6-methyl-4-(2-methylquinolin-6-yl)-1H-pyrimidine-2-thione
CID 106519557
2-cyclopropyl-6-(2,3-difluoro-4-methylphenyl)pyrimidin-4-amine
CID 107514638
6-(2,3-difluoro-4-methylphenyl)-1H-pyrimidine-4-thione
CID 107516763

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-2-thione?
The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-2-thione (CID 107516819) is 4-(2,3-difluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(2,3-difluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-2-thione is Cc1cc(-c2ccc(C)c(F)c2F)nc(=S)[nH]1.
What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-2-thione?
The InChIKey is QXTUHVRHZORJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2S/c1-6-3-4-8(11(14)10(6)13)9-5-7(2)15-12(17)16-9/h3-5H,1-2H3,(H,15,16,17).
What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-2-thione?
4-(2,3-difluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-2-thione has a molecular weight of 252.29 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoro-4-methylphenyl)-6-methyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 107516819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).