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

C16H10ClFN2S — CID 106523031

IUPAC6-(2-chloro-5-fluorophenyl)-2-phenyl-1H-pyrimidine-4-thione
SMILESFc1ccc(Cl)c(-c2cc(=S)nc(-c3ccccc3)[nH]2)c1
InChIInChI=1S/C16H10ClFN2S/c17-13-7-6-11(18)8-12(13)14-9-15(21)20-16(19-14)10-4-2-1-3-5-10/h1-9H,(H,19,20,21)
InChIKeyHZRRNYHTBIOIDF-UHFFFAOYSA-N
MW316.79 g/mol
LogP5.27
Rot. Bonds2

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

6-(2-chloro-5-fluorophenyl)-2-phenyl-1H-pyrimidine-4-thione (PubChem CID 106523031) has the molecular formula C16H10ClFN2S and a molecular weight of 316.79 g/mol. Its IUPAC name is 6-(2-chloro-5-fluorophenyl)-2-phenyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2-chloro-5-fluorophenyl)-2-phenyl-1H-pyrimidine-4-thione
PubChem CID106523031
Molecular FormulaC16H10ClFN2S
Molecular Weight316.79 g/mol
Exact Mass316.02
IUPAC Name6-(2-chloro-5-fluorophenyl)-2-phenyl-1H-pyrimidine-4-thione
SMILESFc1ccc(Cl)c(-c2cc(=S)nc(-c3ccccc3)[nH]2)c1
InChIInChI=1S/C16H10ClFN2S/c17-13-7-6-11(18)8-12(13)14-9-15(21)20-16(19-14)10-4-2-1-3-5-10/h1-9H,(H,19,20,21)
InChIKeyHZRRNYHTBIOIDF-UHFFFAOYSA-N
XLogP5.27
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.79
LogP ≤ 55.27
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-chloro-5-fluorophenyl)-2-phenyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2-chloro-5-fluorophenyl)-2-phenyl-1H-pyrimidine-4-thione (CID 106523031) is 6-(2-chloro-5-fluorophenyl)-2-phenyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2-chloro-5-fluorophenyl)-2-phenyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2-chloro-5-fluorophenyl)-2-phenyl-1H-pyrimidine-4-thione is Fc1ccc(Cl)c(-c2cc(=S)nc(-c3ccccc3)[nH]2)c1.
What is the InChIKey of 6-(2-chloro-5-fluorophenyl)-2-phenyl-1H-pyrimidine-4-thione?
The InChIKey is HZRRNYHTBIOIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2S/c17-13-7-6-11(18)8-12(13)14-9-15(21)20-16(19-14)10-4-2-1-3-5-10/h1-9H,(H,19,20,21).
What are the key properties of 6-(2-chloro-5-fluorophenyl)-2-phenyl-1H-pyrimidine-4-thione?
6-(2-chloro-5-fluorophenyl)-2-phenyl-1H-pyrimidine-4-thione has a molecular weight of 316.79 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-fluorophenyl)-2-phenyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106523031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).