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

C10H13F3N2OS — CID 106476964

IUPAC5-ethyl-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(COCC(F)(F)F)nc1=S
InChIInChI=1S/C10H13F3N2OS/c1-3-7-6(2)14-8(15-9(7)17)4-16-5-10(11,12)13/h3-5H2,1-2H3,(H,14,15,17)
InChIKeyQILYHJRMWXQQJN-UHFFFAOYSA-N
MW266.29 g/mol
LogP3.09
Rot. Bonds4

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

5-ethyl-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106476964) has the molecular formula C10H13F3N2OS and a molecular weight of 266.29 g/mol. Its IUPAC name is 5-ethyl-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106476964
Molecular FormulaC10H13F3N2OS
Molecular Weight266.29 g/mol
Exact Mass266.07
IUPAC Name5-ethyl-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(COCC(F)(F)F)nc1=S
InChIInChI=1S/C10H13F3N2OS/c1-3-7-6(2)14-8(15-9(7)17)4-16-5-10(11,12)13/h3-5H2,1-2H3,(H,14,15,17)
InChIKeyQILYHJRMWXQQJN-UHFFFAOYSA-N
XLogP3.09
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 53.09
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-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106475146
6-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475184
6-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106475404
6-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475437
6-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106475904
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
5,6-dimethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106476682
5,6-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106476716
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-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106476929

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (CID 106476964) is 5-ethyl-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(COCC(F)(F)F)nc1=S.
What is the InChIKey of 5-ethyl-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is QILYHJRMWXQQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2OS/c1-3-7-6(2)14-8(15-9(7)17)4-16-5-10(11,12)13/h3-5H2,1-2H3,(H,14,15,17).
What are the key properties of 5-ethyl-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
5-ethyl-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 266.29 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).