5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-6-thione

C7H6BrF3N2OS — CID 106480920

IUPAC5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-6-thione
SMILESFC(F)(F)COCc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C7H6BrF3N2OS/c8-4-1-12-5(13-6(4)15)2-14-3-7(9,10)11/h1H,2-3H2,(H,12,13,15)
InChIKeyLFMKHEWJOARUHR-UHFFFAOYSA-N
MW303.10 g/mol
LogP2.98
Rot. Bonds3

About 5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-6-thione

5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-6-thione (PubChem CID 106480920) has the molecular formula C7H6BrF3N2OS and a molecular weight of 303.10 g/mol. Its IUPAC name is 5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-6-thione
PubChem CID106480920
Molecular FormulaC7H6BrF3N2OS
Molecular Weight303.10 g/mol
Exact Mass301.93
IUPAC Name5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-6-thione
SMILESFC(F)(F)COCc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C7H6BrF3N2OS/c8-4-1-12-5(13-6(4)15)2-14-3-7(9,10)11/h1H,2-3H2,(H,12,13,15)
InChIKeyLFMKHEWJOARUHR-UHFFFAOYSA-N
XLogP2.98
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.10
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-6-thione (CID 106480920) is 5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-6-thione is FC(F)(F)COCc1ncc(Br)c(=S)[nH]1.
What is the InChIKey of 5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-6-thione?
The InChIKey is LFMKHEWJOARUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2OS/c8-4-1-12-5(13-6(4)15)2-14-3-7(9,10)11/h1H,2-3H2,(H,12,13,15).
What are the key properties of 5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-6-thione?
5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-6-thione has a molecular weight of 303.10 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).