5-bromo-2-(1-methoxyethyl)-1H-pyrimidine-6-thione

C7H9BrN2OS — CID 106480940

IUPAC5-bromo-2-(1-methoxyethyl)-1H-pyrimidine-6-thione
SMILESCOC(C)c1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C7H9BrN2OS/c1-4(11-2)6-9-3-5(8)7(12)10-6/h3-4H,1-2H3,(H,9,10,12)
InChIKeyTUYUQCTZVLHCLL-UHFFFAOYSA-N
MW249.13 g/mol
LogP2.61
Rot. Bonds2

About 5-bromo-2-(1-methoxyethyl)-1H-pyrimidine-6-thione

5-bromo-2-(1-methoxyethyl)-1H-pyrimidine-6-thione (PubChem CID 106480940) has the molecular formula C7H9BrN2OS and a molecular weight of 249.13 g/mol. Its IUPAC name is 5-bromo-2-(1-methoxyethyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-(1-methoxyethyl)-1H-pyrimidine-6-thione
PubChem CID106480940
Molecular FormulaC7H9BrN2OS
Molecular Weight249.13 g/mol
Exact Mass247.96
IUPAC Name5-bromo-2-(1-methoxyethyl)-1H-pyrimidine-6-thione
SMILESCOC(C)c1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C7H9BrN2OS/c1-4(11-2)6-9-3-5(8)7(12)10-6/h3-4H,1-2H3,(H,9,10,12)
InChIKeyTUYUQCTZVLHCLL-UHFFFAOYSA-N
XLogP2.61
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-methoxyethyl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-(1-methoxyethyl)-1H-pyrimidine-6-thione (CID 106480940) is 5-bromo-2-(1-methoxyethyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-(1-methoxyethyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-(1-methoxyethyl)-1H-pyrimidine-6-thione is COC(C)c1ncc(Br)c(=S)[nH]1.
What is the InChIKey of 5-bromo-2-(1-methoxyethyl)-1H-pyrimidine-6-thione?
The InChIKey is TUYUQCTZVLHCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2OS/c1-4(11-2)6-9-3-5(8)7(12)10-6/h3-4H,1-2H3,(H,9,10,12).
What are the key properties of 5-bromo-2-(1-methoxyethyl)-1H-pyrimidine-6-thione?
5-bromo-2-(1-methoxyethyl)-1H-pyrimidine-6-thione has a molecular weight of 249.13 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-methoxyethyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).