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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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).