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

C14H12F4N2S — CID 106476989

IUPAC5-ethyl-2-[5-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(-c2cc(F)ccc2C(F)(F)F)nc1=S
InChIInChI=1S/C14H12F4N2S/c1-3-9-7(2)19-12(20-13(9)21)10-6-8(15)4-5-11(10)14(16,17)18/h4-6H,3H2,1-2H3,(H,19,20,21)
InChIKeyBXVKDFNQMUDWAZ-UHFFFAOYSA-N
MW316.32 g/mol
LogP4.83
Rot. Bonds2

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

5-ethyl-2-[5-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106476989) has the molecular formula C14H12F4N2S and a molecular weight of 316.32 g/mol. Its IUPAC name is 5-ethyl-2-[5-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-2-[5-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione
PubChem CID106476989
Molecular FormulaC14H12F4N2S
Molecular Weight316.32 g/mol
Exact Mass316.07
IUPAC Name5-ethyl-2-[5-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(-c2cc(F)ccc2C(F)(F)F)nc1=S
InChIInChI=1S/C14H12F4N2S/c1-3-9-7(2)19-12(20-13(9)21)10-6-8(15)4-5-11(10)14(16,17)18/h4-6H,3H2,1-2H3,(H,19,20,21)
InChIKeyBXVKDFNQMUDWAZ-UHFFFAOYSA-N
XLogP4.83
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[5-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-2-[5-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione (CID 106476989) is 5-ethyl-2-[5-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-2-[5-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-2-[5-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(-c2cc(F)ccc2C(F)(F)F)nc1=S.
What is the InChIKey of 5-ethyl-2-[5-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is BXVKDFNQMUDWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2S/c1-3-9-7(2)19-12(20-13(9)21)10-6-8(15)4-5-11(10)14(16,17)18/h4-6H,3H2,1-2H3,(H,19,20,21).
What are the key properties of 5-ethyl-2-[5-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione?
5-ethyl-2-[5-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 316.32 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[5-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).