5-fluoro-6-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione

C12H8F4N2S — CID 106522970

IUPAC5-fluoro-6-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione
SMILESCc1cc(C(F)(F)F)ccc1-c1[nH]c(=S)ncc1F
InChIInChI=1S/C12H8F4N2S/c1-6-4-7(12(14,15)16)2-3-8(6)10-9(13)5-17-11(19)18-10/h2-5H,1H3,(H,17,18,19)
InChIKeyFGVWUJWHMCAGOD-UHFFFAOYSA-N
MW288.27 g/mol
LogP4.27
Rot. Bonds1

About 5-fluoro-6-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione

5-fluoro-6-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione (PubChem CID 106522970) has the molecular formula C12H8F4N2S and a molecular weight of 288.27 g/mol. Its IUPAC name is 5-fluoro-6-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name5-fluoro-6-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione
PubChem CID106522970
Molecular FormulaC12H8F4N2S
Molecular Weight288.27 g/mol
Exact Mass288.03
IUPAC Name5-fluoro-6-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione
SMILESCc1cc(C(F)(F)F)ccc1-c1[nH]c(=S)ncc1F
InChIInChI=1S/C12H8F4N2S/c1-6-4-7(12(14,15)16)2-3-8(6)10-9(13)5-17-11(19)18-10/h2-5H,1H3,(H,17,18,19)
InChIKeyFGVWUJWHMCAGOD-UHFFFAOYSA-N
XLogP4.27
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 54.27
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

5-fluoro-6-(2-methylphenyl)-1H-pyrimidine-2-thione
CID 106514472
5-fluoro-6-[4-(trifluoromethyl)thiophen-3-yl]-1H-pyrimidine-2-thione
CID 112745765
5-fluoro-6-(5-methyl-3-pyridinyl)-1H-pyrimidine-2-thione
CID 106520460
3-chloro-5-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyridazine-6-thione
CID 106522982
2,4-difluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]benzene
CID 169072337
6-(2,4-dimethylphenyl)-5-fluoro-1H-pyrimidin-2-one
CID 106516880
5-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 102755489
5-fluoro-6-(3-methyl-1,2-thiazol-5-yl)-1H-pyrimidine-2-thione
CID 130649775
5-[2-methyl-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyridine
CID 144704292
6-(3,4-dichlorophenyl)-5-fluoro-1H-pyrimidine-2-thione
CID 106516337
5-fluoro-6-(5-fluoro-3-pyridinyl)-1H-pyrimidine-2-thione
CID 106515789
6-[2-methyl-4-(trifluoromethyl)phenyl]pyridin-3-amine
CID 102755510

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione?
The IUPAC name of 5-fluoro-6-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione (CID 106522970) is 5-fluoro-6-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione.
What is the SMILES notation for 5-fluoro-6-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione?
The canonical SMILES for 5-fluoro-6-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione is Cc1cc(C(F)(F)F)ccc1-c1[nH]c(=S)ncc1F.
What is the InChIKey of 5-fluoro-6-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione?
The InChIKey is FGVWUJWHMCAGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N2S/c1-6-4-7(12(14,15)16)2-3-8(6)10-9(13)5-17-11(19)18-10/h2-5H,1H3,(H,17,18,19).
What are the key properties of 5-fluoro-6-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione?
5-fluoro-6-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione has a molecular weight of 288.27 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[2-methyl-4-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione is sourced from PubChem (CID 106522970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).