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

C8H12N2O2S2 — CID 106476140

IUPAC6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(CS(C)(=O)=O)[nH]1
InChIInChI=1S/C8H12N2O2S2/c1-3-6-4-8(13)10-7(9-6)5-14(2,11)12/h4H,3,5H2,1-2H3,(H,9,10,13)
InChIKeyYRHYTZMLXTUZDR-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.25
Rot. Bonds3

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

6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106476140) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
PubChem CID106476140
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Name6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(CS(C)(=O)=O)[nH]1
InChIInChI=1S/C8H12N2O2S2/c1-3-6-4-8(13)10-7(9-6)5-14(2,11)12/h4H,3,5H2,1-2H3,(H,9,10,13)
InChIKeyYRHYTZMLXTUZDR-UHFFFAOYSA-N
XLogP1.25
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione (CID 106476140) is 6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione is CCc1cc(=S)nc(CS(C)(=O)=O)[nH]1.
What is the InChIKey of 6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is YRHYTZMLXTUZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-3-6-4-8(13)10-7(9-6)5-14(2,11)12/h4H,3,5H2,1-2H3,(H,9,10,13).
What are the key properties of 6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 232.33 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).