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

C7H7F3N2OS — CID 130116519

IUPAC4-ethoxy-6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESCCOc1cc(C(F)(F)F)[nH]c(=S)n1
InChIInChI=1S/C7H7F3N2OS/c1-2-13-5-3-4(7(8,9)10)11-6(14)12-5/h3H,2H2,1H3,(H,11,12,14)
InChIKeyQHVGVITYNGRXAU-UHFFFAOYSA-N
MW224.21 g/mol
LogP2.56
Rot. Bonds2

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

4-ethoxy-6-(trifluoromethyl)-1H-pyrimidine-2-thione (PubChem CID 130116519) has the molecular formula C7H7F3N2OS and a molecular weight of 224.21 g/mol. Its IUPAC name is 4-ethoxy-6-(trifluoromethyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-ethoxy-6-(trifluoromethyl)-1H-pyrimidine-2-thione
PubChem CID130116519
Molecular FormulaC7H7F3N2OS
Molecular Weight224.21 g/mol
Exact Mass224.02
IUPAC Name4-ethoxy-6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESCCOc1cc(C(F)(F)F)[nH]c(=S)n1
InChIInChI=1S/C7H7F3N2OS/c1-2-13-5-3-4(7(8,9)10)11-6(14)12-5/h3H,2H2,1H3,(H,11,12,14)
InChIKeyQHVGVITYNGRXAU-UHFFFAOYSA-N
XLogP2.56
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-6-(4-methoxyphenyl)-1H-pyrimidine-2-thione
CID 24976004
4-chloro-6-ethoxy-2-(trifluoromethyl)pyrimidine
CID 106766587
4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106514710
6-ethoxy-1H-1,3,5-triazine-2,4-dithione
CID 15681572
5-ethoxy-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 42640735
ethanol;4-ethoxy-6-(trifluoromethyl)pyrimidin-2-amine
CID 67833415
6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 1240105
6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 158301528
4-(2-chloro-4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106520959
5-ethoxy-2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridine
CID 79815994
4-chloro-2-(1,1-difluoroethyl)-6-ethoxypyrimidine
CID 170577812
4-thiophen-2-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 3274264

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The IUPAC name of 4-ethoxy-6-(trifluoromethyl)-1H-pyrimidine-2-thione (CID 130116519) is 4-ethoxy-6-(trifluoromethyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-ethoxy-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 4-ethoxy-6-(trifluoromethyl)-1H-pyrimidine-2-thione is CCOc1cc(C(F)(F)F)[nH]c(=S)n1.
What is the InChIKey of 4-ethoxy-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The InChIKey is QHVGVITYNGRXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2OS/c1-2-13-5-3-4(7(8,9)10)11-6(14)12-5/h3H,2H2,1H3,(H,11,12,14).
What are the key properties of 4-ethoxy-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
4-ethoxy-6-(trifluoromethyl)-1H-pyrimidine-2-thione has a molecular weight of 224.21 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-(trifluoromethyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 130116519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).