2-(5-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione

C17H13FN2S — CID 106474876

IUPAC2-(5-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione
SMILESCc1ccc(F)cc1-c1nc(=S)cc(-c2ccccc2)[nH]1
InChIInChI=1S/C17H13FN2S/c1-11-7-8-13(18)9-14(11)17-19-15(10-16(21)20-17)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20,21)
InChIKeyNAUDWRYQJWJDKX-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.92
Rot. Bonds2

About 2-(5-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione

2-(5-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione (PubChem CID 106474876) has the molecular formula C17H13FN2S and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-(5-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(5-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione
PubChem CID106474876
Molecular FormulaC17H13FN2S
Molecular Weight296.37 g/mol
Exact Mass296.08
IUPAC Name2-(5-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione
SMILESCc1ccc(F)cc1-c1nc(=S)cc(-c2ccccc2)[nH]1
InChIInChI=1S/C17H13FN2S/c1-11-7-8-13(18)9-14(11)17-19-15(10-16(21)20-17)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20,21)
InChIKeyNAUDWRYQJWJDKX-UHFFFAOYSA-N
XLogP4.92
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.92
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-(5-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(5-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione (CID 106474876) is 2-(5-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(5-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(5-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione is Cc1ccc(F)cc1-c1nc(=S)cc(-c2ccccc2)[nH]1.
What is the InChIKey of 2-(5-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione?
The InChIKey is NAUDWRYQJWJDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2S/c1-11-7-8-13(18)9-14(11)17-19-15(10-16(21)20-17)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20,21).
What are the key properties of 2-(5-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione?
2-(5-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione has a molecular weight of 296.37 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methylphenyl)-6-phenyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106474876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).