5-bromo-6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione

C9H13BrN2O3S2 — CID 106480604

IUPAC5-bromo-6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C(C)S(C)(=O)=O)nc(=S)c1Br
InChIInChI=1S/C9H13BrN2O3S2/c1-5(17(3,13)14)8-11-6(4-15-2)7(10)9(16)12-8/h5H,4H2,1-3H3,(H,11,12,16)
InChIKeyXUORVZLURVAKIS-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.15
Rot. Bonds4

About 5-bromo-6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione

5-bromo-6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione (PubChem CID 106480604) has the molecular formula C9H13BrN2O3S2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 5-bromo-6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
PubChem CID106480604
Molecular FormulaC9H13BrN2O3S2
Molecular Weight341.25 g/mol
Exact Mass339.96
IUPAC Name5-bromo-6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C(C)S(C)(=O)=O)nc(=S)c1Br
InChIInChI=1S/C9H13BrN2O3S2/c1-5(17(3,13)14)8-11-6(4-15-2)7(10)9(16)12-8/h5H,4H2,1-3H3,(H,11,12,16)
InChIKeyXUORVZLURVAKIS-UHFFFAOYSA-N
XLogP2.15
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione (CID 106480604) is 5-bromo-6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(C(C)S(C)(=O)=O)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The InChIKey is XUORVZLURVAKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O3S2/c1-5(17(3,13)14)8-11-6(4-15-2)7(10)9(16)12-8/h5H,4H2,1-3H3,(H,11,12,16).
What are the key properties of 5-bromo-6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
5-bromo-6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione has a molecular weight of 341.25 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(methoxymethyl)-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).