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

C12H7F5N2S — CID 107516800

IUPAC4-(2,3-difluoro-4-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESCc1ccc(-c2cc(C(F)(F)F)[nH]c(=S)n2)c(F)c1F
InChIInChI=1S/C12H7F5N2S/c1-5-2-3-6(10(14)9(5)13)7-4-8(12(15,16)17)19-11(20)18-7/h2-4H,1H3,(H,18,19,20)
InChIKeyFXACZMOATHIPQG-UHFFFAOYSA-N
MW306.26 g/mol
LogP4.41
Rot. Bonds1

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

4-(2,3-difluoro-4-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione (PubChem CID 107516800) has the molecular formula C12H7F5N2S and a molecular weight of 306.26 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(2,3-difluoro-4-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
PubChem CID107516800
Molecular FormulaC12H7F5N2S
Molecular Weight306.26 g/mol
Exact Mass306.03
IUPAC Name4-(2,3-difluoro-4-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESCc1ccc(-c2cc(C(F)(F)F)[nH]c(=S)n2)c(F)c1F
InChIInChI=1S/C12H7F5N2S/c1-5-2-3-6(10(14)9(5)13)7-4-8(12(15,16)17)19-11(20)18-7/h2-4H,1H3,(H,18,19,20)
InChIKeyFXACZMOATHIPQG-UHFFFAOYSA-N
XLogP4.41
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 54.41
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-methyl-1H-pyrimidine-2-thione
CID 107516819
4-(2-chloro-4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106520959
4-(2,5-difluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106517225
4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 91926908
4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106514710
4-(5-fluoro-2-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 106514596
4-isoquinolin-5-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106517522
4-thiophen-2-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 3274264
4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 107362495
4-(2,3-difluoro-4-methylphenyl)-2-ethyl-1H-pyrimidin-6-one
CID 136986671
2-tert-butyl-6-(2,3-difluoro-4-methylphenyl)pyrimidin-4-amine
CID 107514530
4-ethoxy-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 130116519

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione (CID 107516800) is 4-(2,3-difluoro-4-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(2,3-difluoro-4-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione is Cc1ccc(-c2cc(C(F)(F)F)[nH]c(=S)n2)c(F)c1F.
What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The InChIKey is FXACZMOATHIPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F5N2S/c1-5-2-3-6(10(14)9(5)13)7-4-8(12(15,16)17)19-11(20)18-7/h2-4H,1H3,(H,18,19,20).
What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
4-(2,3-difluoro-4-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione has a molecular weight of 306.26 g/mol, XLogP of 4.41, 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-(trifluoromethyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 107516800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).