4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione

C11H5Cl2F3N2S — CID 91926908

IUPAC4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESFC(F)(F)c1cc(-c2ccc(Cl)cc2Cl)nc(=S)[nH]1
InChIInChI=1S/C11H5Cl2F3N2S/c12-5-1-2-6(7(13)3-5)8-4-9(11(14,15)16)18-10(19)17-8/h1-4H,(H,17,18,19)
InChIKeyXBVKKJYFUBRWCC-UHFFFAOYSA-N
MW325.14 g/mol
LogP5.13
Rot. Bonds1

About 4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione

4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione (PubChem CID 91926908) has the molecular formula C11H5Cl2F3N2S and a molecular weight of 325.14 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
PubChem CID91926908
Molecular FormulaC11H5Cl2F3N2S
Molecular Weight325.14 g/mol
Exact Mass323.95
IUPAC Name4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESFC(F)(F)c1cc(-c2ccc(Cl)cc2Cl)nc(=S)[nH]1
InChIInChI=1S/C11H5Cl2F3N2S/c12-5-1-2-6(7(13)3-5)8-4-9(11(14,15)16)18-10(19)17-8/h1-4H,(H,17,18,19)
InChIKeyXBVKKJYFUBRWCC-UHFFFAOYSA-N
XLogP5.13
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.14
LogP ≤ 55.13
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-chloro-4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106520959
4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106514710
4-(2,5-difluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106517225
4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 107362495
4-(2,3-difluoro-4-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 107516800
2-chloro-4-(2,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidine
CID 57468690
2,4,6-tris(2,4-dichlorophenyl)pyridine
CID 86059634
4-thiophen-2-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 3274264
4-(2,4-dichlorophenyl)-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 91926431
2,6-bis(2,4-dichlorophenyl)pyridin-4-amine
CID 133087176
2,4-dichloro-1-[4-(trifluoromethyl)phenyl]benzene
CID 54501466
2-(2,4-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)pyridine
CID 118847434

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The IUPAC name of 4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione (CID 91926908) is 4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione is FC(F)(F)c1cc(-c2ccc(Cl)cc2Cl)nc(=S)[nH]1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The InChIKey is XBVKKJYFUBRWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2F3N2S/c12-5-1-2-6(7(13)3-5)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-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione has a molecular weight of 325.14 g/mol, XLogP of 5.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 91926908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).