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

C9H11F3N2S — CID 106476847

IUPAC5-ethyl-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(CC(F)(F)F)nc1=S
InChIInChI=1S/C9H11F3N2S/c1-3-6-5(2)13-7(14-8(6)15)4-9(10,11)12/h3-4H2,1-2H3,(H,13,14,15)
InChIKeyGBJKILNEUZKPGB-UHFFFAOYSA-N
MW236.26 g/mol
LogP3.11
Rot. Bonds2

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

5-ethyl-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione (PubChem CID 106476847) has the molecular formula C9H11F3N2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 5-ethyl-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
PubChem CID106476847
Molecular FormulaC9H11F3N2S
Molecular Weight236.26 g/mol
Exact Mass236.06
IUPAC Name5-ethyl-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(CC(F)(F)F)nc1=S
InChIInChI=1S/C9H11F3N2S/c1-3-6-5(2)13-7(14-8(6)15)4-9(10,11)12/h3-4H2,1-2H3,(H,13,14,15)
InChIKeyGBJKILNEUZKPGB-UHFFFAOYSA-N
XLogP3.11
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 53.11
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-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475072
6-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475097
6-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475328
6-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475352
6-tert-butyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475833
6-ethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106476083
6-ethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106476114
5,6-dimethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106476606
5,6-dimethyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106476636
5-ethyl-6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106476868
2-[2-(2,2-difluoroethoxy)ethyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476869
5-ethyl-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106476876

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione (CID 106476847) is 5-ethyl-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(CC(F)(F)F)nc1=S.
What is the InChIKey of 5-ethyl-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
The InChIKey is GBJKILNEUZKPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2S/c1-3-6-5(2)13-7(14-8(6)15)4-9(10,11)12/h3-4H2,1-2H3,(H,13,14,15).
What are the key properties of 5-ethyl-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione?
5-ethyl-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione has a molecular weight of 236.26 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).