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

C13H10F4N2S — CID 106476819

IUPAC2-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(-c2ccc(F)cc2C(F)(F)F)nc(=S)c1C
InChIInChI=1S/C13H10F4N2S/c1-6-7(2)18-11(19-12(6)20)9-4-3-8(14)5-10(9)13(15,16)17/h3-5H,1-2H3,(H,18,19,20)
InChIKeyRYOHMCLMZSHZRG-UHFFFAOYSA-N
MW302.30 g/mol
LogP4.58
Rot. Bonds1

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

2-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476819) has the molecular formula C13H10F4N2S and a molecular weight of 302.30 g/mol. Its IUPAC name is 2-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476819
Molecular FormulaC13H10F4N2S
Molecular Weight302.30 g/mol
Exact Mass302.05
IUPAC Name2-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(-c2ccc(F)cc2C(F)(F)F)nc(=S)c1C
InChIInChI=1S/C13H10F4N2S/c1-6-7(2)18-11(19-12(6)20)9-4-3-8(14)5-10(9)13(15,16)17/h3-5H,1-2H3,(H,18,19,20)
InChIKeyRYOHMCLMZSHZRG-UHFFFAOYSA-N
XLogP4.58
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 54.58
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 2-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476819) is 2-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6-dimethyl-1H-pyrimidine-4-thione is Cc1[nH]c(-c2ccc(F)cc2C(F)(F)F)nc(=S)c1C.
What is the InChIKey of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is RYOHMCLMZSHZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2S/c1-6-7(2)18-11(19-12(6)20)9-4-3-8(14)5-10(9)13(15,16)17/h3-5H,1-2H3,(H,18,19,20).
What are the key properties of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6-dimethyl-1H-pyrimidine-4-thione?
2-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 302.30 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).