4-phenyl-6-(trifluoromethyl)-1H-pyrimidine-2-thione

C11H7F3N2S — CID 3681786

IUPAC4-phenyl-6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESFC(F)(F)c1cc(-c2ccccc2)nc(=S)[nH]1
InChIInChI=1S/C11H7F3N2S/c12-11(13,14)9-6-8(15-10(17)16-9)7-4-2-1-3-5-7/h1-6H,(H,15,16,17)
InChIKeyRXCCJONRXYSWKR-UHFFFAOYSA-N
MW256.25 g/mol
LogP3.82
Rot. Bonds1

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

4-phenyl-6-(trifluoromethyl)-1H-pyrimidine-2-thione (PubChem CID 3681786) has the molecular formula C11H7F3N2S and a molecular weight of 256.25 g/mol. Its IUPAC name is 4-phenyl-6-(trifluoromethyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-phenyl-6-(trifluoromethyl)-1H-pyrimidine-2-thione
PubChem CID3681786
Molecular FormulaC11H7F3N2S
Molecular Weight256.25 g/mol
Exact Mass256.03
IUPAC Name4-phenyl-6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESFC(F)(F)c1cc(-c2ccccc2)nc(=S)[nH]1
InChIInChI=1S/C11H7F3N2S/c12-11(13,14)9-6-8(15-10(17)16-9)7-4-2-1-3-5-7/h1-6H,(H,15,16,17)
InChIKeyRXCCJONRXYSWKR-UHFFFAOYSA-N
XLogP3.82
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 53.82
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-Phenyl-6-(trifluoromethyl)pyrimidin-2-ol
CID 746778
2-Oxo-4-phenyl-6-(1,1,2,2-tetrafluoroethyl)-1,2-dihydropyrimidine
CID 129738905
4-Methyl-6-phenylpyrimidine-2-thiol
CID 735996
4-(Trifluoromethyl)-6-(4-iodophenyl)-pyrimidin-2(1h)-one
CID 125492218
Methyl trifluoromethyl phenyl 2-thiopyrimidine
CID 129845929
4-Phenyl-6-phenethyl-2(1 H)-pyrimidinthion
CID 13211248
4-(Difluoromethyl)-6-(4-fluorophenyl)pyrimidin-2-ol
CID 119099159
4-(Difluoromethyl)-6-phenyl-2-pyrimidinethiol
CID 15352263
4-(4-Fluoro-phenyl)-6-trifluoromethyl-1h-pyrimidin-2-one
CID 12079466
6-trifluoromethyl-4-(4-trifluoromethylphenyl)-1H-pyrimidin-2-one
CID 57468600
6-Trifluoromethyl-4-(3-trifluoromethylphenyl)-1h-pyrimidin-2-one
CID 57468662
4-(3,4-Difluoro-phenyl)-6-trifluoromethyl-1h-pyrimidin-2-one
CID 57468669

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The IUPAC name of 4-phenyl-6-(trifluoromethyl)-1H-pyrimidine-2-thione (CID 3681786) is 4-phenyl-6-(trifluoromethyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-phenyl-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 4-phenyl-6-(trifluoromethyl)-1H-pyrimidine-2-thione is FC(F)(F)c1cc(-c2ccccc2)nc(=S)[nH]1.
What is the InChIKey of 4-phenyl-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The InChIKey is RXCCJONRXYSWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2S/c12-11(13,14)9-6-8(15-10(17)16-9)7-4-2-1-3-5-7/h1-6H,(H,15,16,17).
What are the key properties of 4-phenyl-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
4-phenyl-6-(trifluoromethyl)-1H-pyrimidine-2-thione has a molecular weight of 256.25 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-6-(trifluoromethyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 3681786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).