5-bromo-6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione

C9H10BrF3N2OS — CID 106479880

IUPAC5-bromo-6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(COCC(F)(F)F)nc(=S)c1Br
InChIInChI=1S/C9H10BrF3N2OS/c1-2-5-7(10)8(17)15-6(14-5)3-16-4-9(11,12)13/h2-4H2,1H3,(H,14,15,17)
InChIKeyHYLXBSKLESDQQK-UHFFFAOYSA-N
MW331.16 g/mol
LogP3.54
Rot. Bonds4

About 5-bromo-6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione

5-bromo-6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106479880) has the molecular formula C9H10BrF3N2OS and a molecular weight of 331.16 g/mol. Its IUPAC name is 5-bromo-6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106479880
Molecular FormulaC9H10BrF3N2OS
Molecular Weight331.16 g/mol
Exact Mass329.96
IUPAC Name5-bromo-6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(COCC(F)(F)F)nc(=S)c1Br
InChIInChI=1S/C9H10BrF3N2OS/c1-2-5-7(10)8(17)15-6(14-5)3-16-4-9(11,12)13/h2-4H2,1H3,(H,14,15,17)
InChIKeyHYLXBSKLESDQQK-UHFFFAOYSA-N
XLogP3.54
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 53.54
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

6-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475184
6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475437
6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475944
6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106476193
5-ethyl-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106476929
5-ethyl-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106476964
6-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106478186
5-bromo-6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106479029
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479030
5-bromo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106479082
5-bromo-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106479121
5-bromo-6-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106479279

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (CID 106479880) is 5-bromo-6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is CCc1[nH]c(COCC(F)(F)F)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is HYLXBSKLESDQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2OS/c1-2-5-7(10)8(17)15-6(14-5)3-16-4-9(11,12)13/h2-4H2,1H3,(H,14,15,17).
What are the key properties of 5-bromo-6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 331.16 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).