6-(2-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione

C12H11FN2OS — CID 106517078

IUPAC6-(2-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione
SMILESCCOc1ccccc1-c1[nH]c(=S)ncc1F
InChIInChI=1S/C12H11FN2OS/c1-2-16-10-6-4-3-5-8(10)11-9(13)7-14-12(17)15-11/h3-7H,2H2,1H3,(H,14,15,17)
InChIKeySRKMKMUAIVVPLM-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.34
Rot. Bonds3

About 6-(2-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione

6-(2-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione (PubChem CID 106517078) has the molecular formula C12H11FN2OS and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-(2-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(2-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione
PubChem CID106517078
Molecular FormulaC12H11FN2OS
Molecular Weight250.30 g/mol
Exact Mass250.06
IUPAC Name6-(2-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione
SMILESCCOc1ccccc1-c1[nH]c(=S)ncc1F
InChIInChI=1S/C12H11FN2OS/c1-2-16-10-6-4-3-5-8(10)11-9(13)7-14-12(17)15-11/h3-7H,2H2,1H3,(H,14,15,17)
InChIKeySRKMKMUAIVVPLM-UHFFFAOYSA-N
XLogP3.34
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.34
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 6-(2-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione?
The IUPAC name of 6-(2-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione (CID 106517078) is 6-(2-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(2-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(2-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione is CCOc1ccccc1-c1[nH]c(=S)ncc1F.
What is the InChIKey of 6-(2-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione?
The InChIKey is SRKMKMUAIVVPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2OS/c1-2-16-10-6-4-3-5-8(10)11-9(13)7-14-12(17)15-11/h3-7H,2H2,1H3,(H,14,15,17).
What are the key properties of 6-(2-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione?
6-(2-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione has a molecular weight of 250.30 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione is sourced from PubChem (CID 106517078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).