4-(2-chloro-4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione

C11H5ClF4N2S — CID 106520959

IUPAC4-(2-chloro-4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESFc1ccc(-c2cc(C(F)(F)F)[nH]c(=S)n2)c(Cl)c1
InChIInChI=1S/C11H5ClF4N2S/c12-7-3-5(13)1-2-6(7)8-4-9(11(14,15)16)18-10(19)17-8/h1-4H,(H,17,18,19)
InChIKeyNPFYFXQOUYKLQF-UHFFFAOYSA-N
MW308.69 g/mol
LogP4.62
Rot. Bonds1

About 4-(2-chloro-4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione

4-(2-chloro-4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione (PubChem CID 106520959) has the molecular formula C11H5ClF4N2S and a molecular weight of 308.69 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
PubChem CID106520959
Molecular FormulaC11H5ClF4N2S
Molecular Weight308.69 g/mol
Exact Mass307.98
IUPAC Name4-(2-chloro-4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESFc1ccc(-c2cc(C(F)(F)F)[nH]c(=S)n2)c(Cl)c1
InChIInChI=1S/C11H5ClF4N2S/c12-7-3-5(13)1-2-6(7)8-4-9(11(14,15)16)18-10(19)17-8/h1-4H,(H,17,18,19)
InChIKeyNPFYFXQOUYKLQF-UHFFFAOYSA-N
XLogP4.62
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 54.62
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-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 91926908
4-(2,5-difluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106517225
4-(2,3-difluoro-4-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 107516800
4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 107362495
4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106514710
4-thiophen-2-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 3274264
4-(5-fluoro-2-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 106514596
4-(2-chloro-4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137025470
4-(2-chloro-4-fluorophenyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136955703
4-(2-chloro-4-fluorophenyl)-2-phenyl-1H-pyrimidin-6-one
CID 136769977
4-chloro-6-(2-chloro-4-fluorophenyl)-2-(ethoxymethyl)pyrimidine
CID 113401165
4-(2-chloro-4-fluorophenyl)-2H-phthalazine-1-thione
CID 106520999

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione (CID 106520959) is 4-(2-chloro-4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione is Fc1ccc(-c2cc(C(F)(F)F)[nH]c(=S)n2)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The InChIKey is NPFYFXQOUYKLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF4N2S/c12-7-3-5(13)1-2-6(7)8-4-9(11(14,15)16)18-10(19)17-8/h1-4H,(H,17,18,19).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
4-(2-chloro-4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione has a molecular weight of 308.69 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 106520959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).