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

C8H9F3N2OS — CID 106475693

IUPAC6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(COCC(F)(F)F)[nH]1
InChIInChI=1S/C8H9F3N2OS/c1-5-2-7(15)13-6(12-5)3-14-4-8(9,10)11/h2H,3-4H2,1H3,(H,12,13,15)
InChIKeyGVNOHJQLRLXHJF-UHFFFAOYSA-N
MW238.23 g/mol
LogP2.53
Rot. Bonds3

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

6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106475693) has the molecular formula C8H9F3N2OS and a molecular weight of 238.23 g/mol. Its IUPAC name is 6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106475693
Molecular FormulaC8H9F3N2OS
Molecular Weight238.23 g/mol
Exact Mass238.04
IUPAC Name6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(COCC(F)(F)F)[nH]1
InChIInChI=1S/C8H9F3N2OS/c1-5-2-7(15)13-6(12-5)3-14-4-8(9,10)11/h2H,3-4H2,1H3,(H,12,13,15)
InChIKeyGVNOHJQLRLXHJF-UHFFFAOYSA-N
XLogP2.53
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475605
2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475606
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
6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106477610

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (CID 106475693) is 6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is Cc1cc(=S)nc(COCC(F)(F)F)[nH]1.
What is the InChIKey of 6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is GVNOHJQLRLXHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2OS/c1-5-2-7(15)13-6(12-5)3-14-4-8(9,10)11/h2H,3-4H2,1H3,(H,12,13,15).
What are the key properties of 6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 238.23 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).