5-(3-fluoro-5-methylphenyl)-1H-pyrimidine-6-thione

C11H9FN2S — CID 106519232

IUPAC5-(3-fluoro-5-methylphenyl)-1H-pyrimidine-6-thione
SMILESCc1cc(F)cc(-c2cnc[nH]c2=S)c1
InChIInChI=1S/C11H9FN2S/c1-7-2-8(4-9(12)3-7)10-5-13-6-14-11(10)15/h2-6H,1H3,(H,13,14,15)
InChIKeyFUVWWGDXHBWIDU-UHFFFAOYSA-N
MW220.27 g/mol
LogP3.25
Rot. Bonds1

About 5-(3-fluoro-5-methylphenyl)-1H-pyrimidine-6-thione

5-(3-fluoro-5-methylphenyl)-1H-pyrimidine-6-thione (PubChem CID 106519232) has the molecular formula C11H9FN2S and a molecular weight of 220.27 g/mol. Its IUPAC name is 5-(3-fluoro-5-methylphenyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-(3-fluoro-5-methylphenyl)-1H-pyrimidine-6-thione
PubChem CID106519232
Molecular FormulaC11H9FN2S
Molecular Weight220.27 g/mol
Exact Mass220.05
IUPAC Name5-(3-fluoro-5-methylphenyl)-1H-pyrimidine-6-thione
SMILESCc1cc(F)cc(-c2cnc[nH]c2=S)c1
InChIInChI=1S/C11H9FN2S/c1-7-2-8(4-9(12)3-7)10-5-13-6-14-11(10)15/h2-6H,1H3,(H,13,14,15)
InChIKeyFUVWWGDXHBWIDU-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 5-(3-fluoro-5-methylphenyl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-(3-fluoro-5-methylphenyl)-1H-pyrimidine-6-thione (CID 106519232) is 5-(3-fluoro-5-methylphenyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-(3-fluoro-5-methylphenyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-(3-fluoro-5-methylphenyl)-1H-pyrimidine-6-thione is Cc1cc(F)cc(-c2cnc[nH]c2=S)c1.
What is the InChIKey of 5-(3-fluoro-5-methylphenyl)-1H-pyrimidine-6-thione?
The InChIKey is FUVWWGDXHBWIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2S/c1-7-2-8(4-9(12)3-7)10-5-13-6-14-11(10)15/h2-6H,1H3,(H,13,14,15).
What are the key properties of 5-(3-fluoro-5-methylphenyl)-1H-pyrimidine-6-thione?
5-(3-fluoro-5-methylphenyl)-1H-pyrimidine-6-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 5-(3-fluoro-5-methylphenyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106519232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).