2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione

C11H9FN2S — CID 53331000

IUPAC2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(-c2cccc(F)c2)[nH]1
InChIInChI=1S/C11H9FN2S/c1-7-5-10(15)14-11(13-7)8-3-2-4-9(12)6-8/h2-6H,1H3,(H,13,14,15)
InChIKeyPYHHZFZLWCVYIQ-UHFFFAOYSA-N
MW220.27 g/mol
LogP3.25
Rot. Bonds1

About 2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione

2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 53331000) has the molecular formula C11H9FN2S and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID53331000
Molecular FormulaC11H9FN2S
Molecular Weight220.27 g/mol
Exact Mass220.05
IUPAC Name2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(-c2cccc(F)c2)[nH]1
InChIInChI=1S/C11H9FN2S/c1-7-5-10(15)14-11(13-7)8-3-2-4-9(12)6-8/h2-6H,1H3,(H,13,14,15)
InChIKeyPYHHZFZLWCVYIQ-UHFFFAOYSA-N
XLogP3.25
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione (CID 53331000) is 2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione is Cc1cc(=S)nc(-c2cccc(F)c2)[nH]1.
What is the InChIKey of 2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is PYHHZFZLWCVYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2S/c1-7-5-10(15)14-11(13-7)8-3-2-4-9(12)6-8/h2-6H,1H3,(H,13,14,15).
What are the key properties of 2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione?
2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 220.27 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 53331000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).