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

C9H14N2O2S2 — CID 106476906

IUPAC5-ethyl-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(CS(C)(=O)=O)nc1=S
InChIInChI=1S/C9H14N2O2S2/c1-4-7-6(2)10-8(11-9(7)14)5-15(3,12)13/h4-5H2,1-3H3,(H,10,11,14)
InChIKeyDKMRMEFNWFPKPU-UHFFFAOYSA-N
MW246.36 g/mol
LogP1.55
Rot. Bonds3

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

5-ethyl-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106476906) has the molecular formula C9H14N2O2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 5-ethyl-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
PubChem CID106476906
Molecular FormulaC9H14N2O2S2
Molecular Weight246.36 g/mol
Exact Mass246.05
IUPAC Name5-ethyl-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(CS(C)(=O)=O)nc1=S
InChIInChI=1S/C9H14N2O2S2/c1-4-7-6(2)10-8(11-9(7)14)5-15(3,12)13/h4-5H2,1-3H3,(H,10,11,14)
InChIKeyDKMRMEFNWFPKPU-UHFFFAOYSA-N
XLogP1.55
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.55
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 5-ethyl-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione (CID 106476906) is 5-ethyl-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(CS(C)(=O)=O)nc1=S.
What is the InChIKey of 5-ethyl-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is DKMRMEFNWFPKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S2/c1-4-7-6(2)10-8(11-9(7)14)5-15(3,12)13/h4-5H2,1-3H3,(H,10,11,14).
What are the key properties of 5-ethyl-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
5-ethyl-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 246.36 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).