5-bromo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione

C8H7BrF4N2OS — CID 106480878

IUPAC5-bromo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione
SMILESFC(F)C(F)(F)COCc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C8H7BrF4N2OS/c9-4-1-14-5(15-6(4)17)2-16-3-8(12,13)7(10)11/h1,7H,2-3H2,(H,14,15,17)
InChIKeyIMOMXFSYCZAILK-UHFFFAOYSA-N
MW335.12 g/mol
LogP3.32
Rot. Bonds5

About 5-bromo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione

5-bromo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione (PubChem CID 106480878) has the molecular formula C8H7BrF4N2OS and a molecular weight of 335.12 g/mol. Its IUPAC name is 5-bromo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione
PubChem CID106480878
Molecular FormulaC8H7BrF4N2OS
Molecular Weight335.12 g/mol
Exact Mass333.94
IUPAC Name5-bromo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione
SMILESFC(F)C(F)(F)COCc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C8H7BrF4N2OS/c9-4-1-14-5(15-6(4)17)2-16-3-8(12,13)7(10)11/h1,7H,2-3H2,(H,14,15,17)
InChIKeyIMOMXFSYCZAILK-UHFFFAOYSA-N
XLogP3.32
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione (CID 106480878) is 5-bromo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione is FC(F)C(F)(F)COCc1ncc(Br)c(=S)[nH]1.
What is the InChIKey of 5-bromo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione?
The InChIKey is IMOMXFSYCZAILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF4N2OS/c9-4-1-14-5(15-6(4)17)2-16-3-8(12,13)7(10)11/h1,7H,2-3H2,(H,14,15,17).
What are the key properties of 5-bromo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione?
5-bromo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione has a molecular weight of 335.12 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).