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

C8H12N2OS — CID 94077049

IUPAC2-ethyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(COC)[nH]1
InChIInChI=1S/C8H12N2OS/c1-3-7-9-6(5-11-2)4-8(12)10-7/h4H,3,5H2,1-2H3,(H,9,10,12)
InChIKeyLBJWCYRTUBIJER-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.85
Rot. Bonds3

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

2-ethyl-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 94077049) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 2-ethyl-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-ethyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID94077049
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name2-ethyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(COC)[nH]1
InChIInChI=1S/C8H12N2OS/c1-3-7-9-6(5-11-2)4-8(12)10-7/h4H,3,5H2,1-2H3,(H,9,10,12)
InChIKeyLBJWCYRTUBIJER-UHFFFAOYSA-N
XLogP1.85
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.85
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 2-ethyl-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-ethyl-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 94077049) is 2-ethyl-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-ethyl-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-ethyl-6-(methoxymethyl)-1H-pyrimidine-4-thione is CCc1nc(=S)cc(COC)[nH]1.
What is the InChIKey of 2-ethyl-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is LBJWCYRTUBIJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-3-7-9-6(5-11-2)4-8(12)10-7/h4H,3,5H2,1-2H3,(H,9,10,12).
What are the key properties of 2-ethyl-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-ethyl-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 184.26 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 94077049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).