4-ethoxy-6-(4-methoxyphenyl)-1H-pyrimidine-2-thione

C13H14N2O2S — CID 24976004

IUPAC4-ethoxy-6-(4-methoxyphenyl)-1H-pyrimidine-2-thione
SMILESCCOc1cc(-c2ccc(OC)cc2)[nH]c(=S)n1
InChIInChI=1S/C13H14N2O2S/c1-3-17-12-8-11(14-13(18)15-12)9-4-6-10(16-2)7-5-9/h4-8H,3H2,1-2H3,(H,14,15,18)
InChIKeySSZQDDVFAOSEKZ-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.21
Rot. Bonds4

About 4-ethoxy-6-(4-methoxyphenyl)-1H-pyrimidine-2-thione

4-ethoxy-6-(4-methoxyphenyl)-1H-pyrimidine-2-thione (PubChem CID 24976004) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-ethoxy-6-(4-methoxyphenyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-ethoxy-6-(4-methoxyphenyl)-1H-pyrimidine-2-thione
PubChem CID24976004
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-ethoxy-6-(4-methoxyphenyl)-1H-pyrimidine-2-thione
SMILESCCOc1cc(-c2ccc(OC)cc2)[nH]c(=S)n1
InChIInChI=1S/C13H14N2O2S/c1-3-17-12-8-11(14-13(18)15-12)9-4-6-10(16-2)7-5-9/h4-8H,3H2,1-2H3,(H,14,15,18)
InChIKeySSZQDDVFAOSEKZ-UHFFFAOYSA-N
XLogP3.21
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.21
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 4-ethoxy-6-(4-methoxyphenyl)-1H-pyrimidine-2-thione?
The IUPAC name of 4-ethoxy-6-(4-methoxyphenyl)-1H-pyrimidine-2-thione (CID 24976004) is 4-ethoxy-6-(4-methoxyphenyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-ethoxy-6-(4-methoxyphenyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 4-ethoxy-6-(4-methoxyphenyl)-1H-pyrimidine-2-thione is CCOc1cc(-c2ccc(OC)cc2)[nH]c(=S)n1.
What is the InChIKey of 4-ethoxy-6-(4-methoxyphenyl)-1H-pyrimidine-2-thione?
The InChIKey is SSZQDDVFAOSEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-3-17-12-8-11(14-13(18)15-12)9-4-6-10(16-2)7-5-9/h4-8H,3H2,1-2H3,(H,14,15,18).
What are the key properties of 4-ethoxy-6-(4-methoxyphenyl)-1H-pyrimidine-2-thione?
4-ethoxy-6-(4-methoxyphenyl)-1H-pyrimidine-2-thione has a molecular weight of 262.33 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-(4-methoxyphenyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 24976004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).