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

C8H10F2N2OS — CID 106476359

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione
SMILESFC(F)COCCc1nccc(=S)[nH]1
InChIInChI=1S/C8H10F2N2OS/c9-6(10)5-13-4-2-7-11-3-1-8(14)12-7/h1,3,6H,2,4-5H2,(H,11,12,14)
InChIKeyWGZGANQCVHDGIF-UHFFFAOYSA-N
MW220.24 g/mol
LogP1.96
Rot. Bonds5

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

2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione (PubChem CID 106476359) has the molecular formula C8H10F2N2OS and a molecular weight of 220.24 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione
PubChem CID106476359
Molecular FormulaC8H10F2N2OS
Molecular Weight220.24 g/mol
Exact Mass220.05
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione
SMILESFC(F)COCCc1nccc(=S)[nH]1
InChIInChI=1S/C8H10F2N2OS/c9-6(10)5-13-4-2-7-11-3-1-8(14)12-7/h1,3,6H,2,4-5H2,(H,11,12,14)
InChIKeyWGZGANQCVHDGIF-UHFFFAOYSA-N
XLogP1.96
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 51.96
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione (CID 106476359) is 2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione is FC(F)COCCc1nccc(=S)[nH]1.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione?
The InChIKey is WGZGANQCVHDGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2OS/c9-6(10)5-13-4-2-7-11-3-1-8(14)12-7/h1,3,6H,2,4-5H2,(H,11,12,14).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione?
2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione has a molecular weight of 220.24 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).