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

C17H13FN2S — CID 106514190

IUPAC6-(2-fluoro-5-methylphenyl)-2-phenyl-1H-pyrimidine-4-thione
SMILESCc1ccc(F)c(-c2cc(=S)nc(-c3ccccc3)[nH]2)c1
InChIInChI=1S/C17H13FN2S/c1-11-7-8-14(18)13(9-11)15-10-16(21)20-17(19-15)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20,21)
InChIKeyXRYFOLPCIOZWRD-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.92
Rot. Bonds2

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

6-(2-fluoro-5-methylphenyl)-2-phenyl-1H-pyrimidine-4-thione (PubChem CID 106514190) has the molecular formula C17H13FN2S and a molecular weight of 296.37 g/mol. Its IUPAC name is 6-(2-fluoro-5-methylphenyl)-2-phenyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2-fluoro-5-methylphenyl)-2-phenyl-1H-pyrimidine-4-thione
PubChem CID106514190
Molecular FormulaC17H13FN2S
Molecular Weight296.37 g/mol
Exact Mass296.08
IUPAC Name6-(2-fluoro-5-methylphenyl)-2-phenyl-1H-pyrimidine-4-thione
SMILESCc1ccc(F)c(-c2cc(=S)nc(-c3ccccc3)[nH]2)c1
InChIInChI=1S/C17H13FN2S/c1-11-7-8-14(18)13(9-11)15-10-16(21)20-17(19-15)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20,21)
InChIKeyXRYFOLPCIOZWRD-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 6-(2-fluoro-5-methylphenyl)-2-phenyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2-fluoro-5-methylphenyl)-2-phenyl-1H-pyrimidine-4-thione (CID 106514190) is 6-(2-fluoro-5-methylphenyl)-2-phenyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2-fluoro-5-methylphenyl)-2-phenyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2-fluoro-5-methylphenyl)-2-phenyl-1H-pyrimidine-4-thione is Cc1ccc(F)c(-c2cc(=S)nc(-c3ccccc3)[nH]2)c1.
What is the InChIKey of 6-(2-fluoro-5-methylphenyl)-2-phenyl-1H-pyrimidine-4-thione?
The InChIKey is XRYFOLPCIOZWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2S/c1-11-7-8-14(18)13(9-11)15-10-16(21)20-17(19-15)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20,21).
What are the key properties of 6-(2-fluoro-5-methylphenyl)-2-phenyl-1H-pyrimidine-4-thione?
6-(2-fluoro-5-methylphenyl)-2-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 6-(2-fluoro-5-methylphenyl)-2-phenyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106514190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).