5-bromo-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione

C7H6BrF3N2S — CID 106479005

IUPAC5-bromo-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CC(F)(F)F)nc(=S)c1Br
InChIInChI=1S/C7H6BrF3N2S/c1-3-5(8)6(14)13-4(12-3)2-7(9,10)11/h2H2,1H3,(H,12,13,14)
InChIKeyGICOMABUVRYOJB-UHFFFAOYSA-N
MW287.10 g/mol
LogP3.31
Rot. Bonds1

About 5-bromo-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione

5-bromo-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione (PubChem CID 106479005) has the molecular formula C7H6BrF3N2S and a molecular weight of 287.10 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
PubChem CID106479005
Molecular FormulaC7H6BrF3N2S
Molecular Weight287.10 g/mol
Exact Mass285.94
IUPAC Name5-bromo-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CC(F)(F)F)nc(=S)c1Br
InChIInChI=1S/C7H6BrF3N2S/c1-3-5(8)6(14)13-4(12-3)2-7(9,10)11/h2H2,1H3,(H,12,13,14)
InChIKeyGICOMABUVRYOJB-UHFFFAOYSA-N
XLogP3.31
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475581
5,6-dimethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106476606
5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479035
5-bromo-6-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479259
5-bromo-6-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479287
5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479530
5-bromo-6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479763
5-bromo-6-ethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479788
5-bromo-6-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106480027
5-Bromo-6-methyl-2-(trifluoromethyl)pyrimidine-4-thiol
CID 165476020
5-bromo-2,6-dimethyl-1H-pyrimidine-4-thione
CID 121602256
5-bromo-6-methyl-2-propyl-1H-pyrimidine-4-thione
CID 121602257

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione (CID 106479005) is 5-bromo-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione is Cc1[nH]c(CC(F)(F)F)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
The InChIKey is GICOMABUVRYOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2S/c1-3-5(8)6(14)13-4(12-3)2-7(9,10)11/h2H2,1H3,(H,12,13,14).
What are the key properties of 5-bromo-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione has a molecular weight of 287.10 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).