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

C8H9F3N2S — CID 106476606

IUPAC5,6-dimethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CC(F)(F)F)nc(=S)c1C
InChIInChI=1S/C8H9F3N2S/c1-4-5(2)12-6(13-7(4)14)3-8(9,10)11/h3H2,1-2H3,(H,12,13,14)
InChIKeyFKPYEVDJIRLBKR-UHFFFAOYSA-N
MW222.23 g/mol
LogP2.86
Rot. Bonds1

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

5,6-dimethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione (PubChem CID 106476606) has the molecular formula C8H9F3N2S and a molecular weight of 222.23 g/mol. Its IUPAC name is 5,6-dimethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5,6-dimethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
PubChem CID106476606
Molecular FormulaC8H9F3N2S
Molecular Weight222.23 g/mol
Exact Mass222.04
IUPAC Name5,6-dimethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CC(F)(F)F)nc(=S)c1C
InChIInChI=1S/C8H9F3N2S/c1-4-5(2)12-6(13-7(4)14)3-8(9,10)11/h3H2,1-2H3,(H,12,13,14)
InChIKeyFKPYEVDJIRLBKR-UHFFFAOYSA-N
XLogP2.86
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 52.86
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
6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475612
5,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106476630
2-[2-(2,2-difluoroethoxy)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476631
5,6-dimethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106476636
5-ethyl-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106476847
5-ethyl-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106476876
6-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106477861
6-ethyl-5-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106478111
6-ethyl-5-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106478136
5-bromo-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106479005
5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479035

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5,6-dimethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione (CID 106476606) is 5,6-dimethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5,6-dimethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5,6-dimethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione is Cc1[nH]c(CC(F)(F)F)nc(=S)c1C.
What is the InChIKey of 5,6-dimethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
The InChIKey is FKPYEVDJIRLBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2S/c1-4-5(2)12-6(13-7(4)14)3-8(9,10)11/h3H2,1-2H3,(H,12,13,14).
What are the key properties of 5,6-dimethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
5,6-dimethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione has a molecular weight of 222.23 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).