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

C8H8BrF3N2OS — CID 106479121

IUPAC5-bromo-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(COCC(F)(F)F)nc(=S)c1Br
InChIInChI=1S/C8H8BrF3N2OS/c1-4-6(9)7(16)14-5(13-4)2-15-3-8(10,11)12/h2-3H2,1H3,(H,13,14,16)
InChIKeyLHTFOQHKHHTORI-UHFFFAOYSA-N
MW317.13 g/mol
LogP3.29
Rot. Bonds3

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

5-bromo-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106479121) has the molecular formula C8H8BrF3N2OS and a molecular weight of 317.13 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106479121
Molecular FormulaC8H8BrF3N2OS
Molecular Weight317.13 g/mol
Exact Mass315.95
IUPAC Name5-bromo-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(COCC(F)(F)F)nc(=S)c1Br
InChIInChI=1S/C8H8BrF3N2OS/c1-4-6(9)7(16)14-5(13-4)2-15-3-8(10,11)12/h2-3H2,1H3,(H,13,14,16)
InChIKeyLHTFOQHKHHTORI-UHFFFAOYSA-N
XLogP3.29
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-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-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475693
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-bromo-6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106479029
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479030
5-bromo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106479082
5-bromo-6-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106479337
5-bromo-6-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106479375
5-bromo-6-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106479595
5-bromo-6-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106479634
5-bromo-6-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106479839
5-bromo-6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106479880

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (CID 106479121) is 5-bromo-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is Cc1[nH]c(COCC(F)(F)F)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is LHTFOQHKHHTORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2OS/c1-4-6(9)7(16)14-5(13-4)2-15-3-8(10,11)12/h2-3H2,1H3,(H,13,14,16).
What are the key properties of 5-bromo-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 317.13 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).