5-bromo-6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione

C8H11BrN2O2S2 — CID 106479816

IUPAC5-bromo-6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(CS(C)(=O)=O)nc(=S)c1Br
InChIInChI=1S/C8H11BrN2O2S2/c1-3-5-7(9)8(14)11-6(10-5)4-15(2,12)13/h3-4H2,1-2H3,(H,10,11,14)
InChIKeyUXOQPEXPSDHOMR-UHFFFAOYSA-N
MW311.23 g/mol
LogP2.01
Rot. Bonds3

About 5-bromo-6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione

5-bromo-6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106479816) has the molecular formula C8H11BrN2O2S2 and a molecular weight of 311.23 g/mol. Its IUPAC name is 5-bromo-6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
PubChem CID106479816
Molecular FormulaC8H11BrN2O2S2
Molecular Weight311.23 g/mol
Exact Mass309.94
IUPAC Name5-bromo-6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(CS(C)(=O)=O)nc(=S)c1Br
InChIInChI=1S/C8H11BrN2O2S2/c1-3-5-7(9)8(14)11-6(10-5)4-15(2,12)13/h3-4H2,1-2H3,(H,10,11,14)
InChIKeyUXOQPEXPSDHOMR-UHFFFAOYSA-N
XLogP2.01
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-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-6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione (CID 106479816) is 5-bromo-6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione is CCc1[nH]c(CS(C)(=O)=O)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is UXOQPEXPSDHOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2S2/c1-3-5-7(9)8(14)11-6(10-5)4-15(2,12)13/h3-4H2,1-2H3,(H,10,11,14).
What are the key properties of 5-bromo-6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
5-bromo-6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 311.23 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).