5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione

C8H9BrF2N2OS — CID 106480820

IUPAC5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione
SMILESFC(F)COCCc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C8H9BrF2N2OS/c9-5-3-12-7(13-8(5)15)1-2-14-4-6(10)11/h3,6H,1-2,4H2,(H,12,13,15)
InChIKeySHZUTHYRVQVMOS-UHFFFAOYSA-N
MW299.14 g/mol
LogP2.73
Rot. Bonds5

About 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione

5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione (PubChem CID 106480820) has the molecular formula C8H9BrF2N2OS and a molecular weight of 299.14 g/mol. Its IUPAC name is 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione
PubChem CID106480820
Molecular FormulaC8H9BrF2N2OS
Molecular Weight299.14 g/mol
Exact Mass297.96
IUPAC Name5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione
SMILESFC(F)COCCc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C8H9BrF2N2OS/c9-5-3-12-7(13-8(5)15)1-2-14-4-6(10)11/h3,6H,1-2,4H2,(H,12,13,15)
InChIKeySHZUTHYRVQVMOS-UHFFFAOYSA-N
XLogP2.73
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione (CID 106480820) is 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione is FC(F)COCCc1ncc(Br)c(=S)[nH]1.
What is the InChIKey of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione?
The InChIKey is SHZUTHYRVQVMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF2N2OS/c9-5-3-12-7(13-8(5)15)1-2-14-4-6(10)11/h3,6H,1-2,4H2,(H,12,13,15).
What are the key properties of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione?
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione has a molecular weight of 299.14 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).