4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione

C12H8ClF3N2OS — CID 106514710

IUPAC4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESCOc1ccc(Cl)cc1-c1cc(C(F)(F)F)[nH]c(=S)n1
InChIInChI=1S/C12H8ClF3N2OS/c1-19-9-3-2-6(13)4-7(9)8-5-10(12(14,15)16)18-11(20)17-8/h2-5H,1H3,(H,17,18,20)
InChIKeyOOCWUXNPGDHJIO-UHFFFAOYSA-N
MW320.72 g/mol
LogP4.49
Rot. Bonds2

About 4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione

4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione (PubChem CID 106514710) has the molecular formula C12H8ClF3N2OS and a molecular weight of 320.72 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
PubChem CID106514710
Molecular FormulaC12H8ClF3N2OS
Molecular Weight320.72 g/mol
Exact Mass320.00
IUPAC Name4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESCOc1ccc(Cl)cc1-c1cc(C(F)(F)F)[nH]c(=S)n1
InChIInChI=1S/C12H8ClF3N2OS/c1-19-9-3-2-6(13)4-7(9)8-5-10(12(14,15)16)18-11(20)17-8/h2-5H,1H3,(H,17,18,20)
InChIKeyOOCWUXNPGDHJIO-UHFFFAOYSA-N
XLogP4.49
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.72
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-methoxypyrimidine
CID 116903740
6-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 90189267
4-chloro-6-(5-chloro-2-methoxyphenyl)-2-propan-2-ylpyrimidine
CID 80952660
3-(5-chloro-2-methoxyphenyl)-1H-pyridazin-6-one
CID 106514741
4-(2-methoxy-4,5-dimethylphenyl)-6-methyl-1H-pyrimidine-2-thione
CID 116894689
2-[6-(5-chloro-2-methoxyphenyl)-2-methyl-3-pyridinyl]propan-2-ol
CID 82453379
4-chloro-6-(2-methoxy-5-methylphenyl)-2-(trifluoromethyl)pyrimidine
CID 106768889
3-methoxy-6-(trifluoromethyl)-1H-pyridine-2-thione
CID 125129395

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The IUPAC name of 4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione (CID 106514710) is 4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione is COc1ccc(Cl)cc1-c1cc(C(F)(F)F)[nH]c(=S)n1.
What is the InChIKey of 4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The InChIKey is OOCWUXNPGDHJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2OS/c1-19-9-3-2-6(13)4-7(9)8-5-10(12(14,15)16)18-11(20)17-8/h2-5H,1H3,(H,17,18,20).
What are the key properties of 4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione has a molecular weight of 320.72 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 106514710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).