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

C13H22N2OS — CID 106478129

IUPAC2-(2-ethoxybutan-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
SMILESCCOC(C)(CC)c1nc(=S)c(C)c(CC)[nH]1
InChIInChI=1S/C13H22N2OS/c1-6-10-9(4)11(17)15-12(14-10)13(5,7-2)16-8-3/h6-8H2,1-5H3,(H,14,15,17)
InChIKeyYQQTVBYUXZQGRW-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.67
Rot. Bonds5

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

2-(2-ethoxybutan-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione (PubChem CID 106478129) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-(2-ethoxybutan-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-ethoxybutan-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
PubChem CID106478129
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name2-(2-ethoxybutan-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
SMILESCCOC(C)(CC)c1nc(=S)c(C)c(CC)[nH]1
InChIInChI=1S/C13H22N2OS/c1-6-10-9(4)11(17)15-12(14-10)13(5,7-2)16-8-3/h6-8H2,1-5H3,(H,14,15,17)
InChIKeyYQQTVBYUXZQGRW-UHFFFAOYSA-N
XLogP3.67
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.67
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-(2-ethoxybutan-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2-ethoxybutan-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione (CID 106478129) is 2-(2-ethoxybutan-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2-ethoxybutan-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2-ethoxybutan-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione is CCOC(C)(CC)c1nc(=S)c(C)c(CC)[nH]1.
What is the InChIKey of 2-(2-ethoxybutan-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is YQQTVBYUXZQGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-6-10-9(4)11(17)15-12(14-10)13(5,7-2)16-8-3/h6-8H2,1-5H3,(H,14,15,17).
What are the key properties of 2-(2-ethoxybutan-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione?
2-(2-ethoxybutan-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 254.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxybutan-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).