2-(3-bromo-5-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione

C16H10BrFN2S — CID 106475009

IUPAC2-(3-bromo-5-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione
SMILESFc1cc(Br)cc(-c2nc(=S)cc(-c3ccccc3)[nH]2)c1
InChIInChI=1S/C16H10BrFN2S/c17-12-6-11(7-13(18)8-12)16-19-14(9-15(21)20-16)10-4-2-1-3-5-10/h1-9H,(H,19,20,21)
InChIKeyNKKMBVPDEIYYHL-UHFFFAOYSA-N
MW361.24 g/mol
LogP5.37
Rot. Bonds2

About 2-(3-bromo-5-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione

2-(3-bromo-5-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione (PubChem CID 106475009) has the molecular formula C16H10BrFN2S and a molecular weight of 361.24 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione
PubChem CID106475009
Molecular FormulaC16H10BrFN2S
Molecular Weight361.24 g/mol
Exact Mass359.97
IUPAC Name2-(3-bromo-5-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione
SMILESFc1cc(Br)cc(-c2nc(=S)cc(-c3ccccc3)[nH]2)c1
InChIInChI=1S/C16H10BrFN2S/c17-12-6-11(7-13(18)8-12)16-19-14(9-15(21)20-16)10-4-2-1-3-5-10/h1-9H,(H,19,20,21)
InChIKeyNKKMBVPDEIYYHL-UHFFFAOYSA-N
XLogP5.37
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.24
LogP ≤ 55.37
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-bromo-5-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-bromo-5-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione (CID 106475009) is 2-(3-bromo-5-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-bromo-5-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-bromo-5-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione is Fc1cc(Br)cc(-c2nc(=S)cc(-c3ccccc3)[nH]2)c1.
What is the InChIKey of 2-(3-bromo-5-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione?
The InChIKey is NKKMBVPDEIYYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN2S/c17-12-6-11(7-13(18)8-12)16-19-14(9-15(21)20-16)10-4-2-1-3-5-10/h1-9H,(H,19,20,21).
What are the key properties of 2-(3-bromo-5-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione?
2-(3-bromo-5-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione has a molecular weight of 361.24 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenyl)-6-phenyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).