6-(3,5-difluorophenyl)-2-ethyl-1H-pyrimidine-4-thione

C12H10F2N2S — CID 106514135

IUPAC6-(3,5-difluorophenyl)-2-ethyl-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(-c2cc(F)cc(F)c2)[nH]1
InChIInChI=1S/C12H10F2N2S/c1-2-11-15-10(6-12(17)16-11)7-3-8(13)5-9(14)4-7/h3-6H,2H2,1H3,(H,15,16,17)
InChIKeyHIHSHRTXEIHZDP-UHFFFAOYSA-N
MW252.29 g/mol
LogP3.65
Rot. Bonds2

About 6-(3,5-difluorophenyl)-2-ethyl-1H-pyrimidine-4-thione

6-(3,5-difluorophenyl)-2-ethyl-1H-pyrimidine-4-thione (PubChem CID 106514135) has the molecular formula C12H10F2N2S and a molecular weight of 252.29 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-2-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(3,5-difluorophenyl)-2-ethyl-1H-pyrimidine-4-thione
PubChem CID106514135
Molecular FormulaC12H10F2N2S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name6-(3,5-difluorophenyl)-2-ethyl-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)cc(-c2cc(F)cc(F)c2)[nH]1
InChIInChI=1S/C12H10F2N2S/c1-2-11-15-10(6-12(17)16-11)7-3-8(13)5-9(14)4-7/h3-6H,2H2,1H3,(H,15,16,17)
InChIKeyHIHSHRTXEIHZDP-UHFFFAOYSA-N
XLogP3.65
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 53.65
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-(3,5-difluorophenyl)-2-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(3,5-difluorophenyl)-2-ethyl-1H-pyrimidine-4-thione (CID 106514135) is 6-(3,5-difluorophenyl)-2-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(3,5-difluorophenyl)-2-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(3,5-difluorophenyl)-2-ethyl-1H-pyrimidine-4-thione is CCc1nc(=S)cc(-c2cc(F)cc(F)c2)[nH]1.
What is the InChIKey of 6-(3,5-difluorophenyl)-2-ethyl-1H-pyrimidine-4-thione?
The InChIKey is HIHSHRTXEIHZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2S/c1-2-11-15-10(6-12(17)16-11)7-3-8(13)5-9(14)4-7/h3-6H,2H2,1H3,(H,15,16,17).
What are the key properties of 6-(3,5-difluorophenyl)-2-ethyl-1H-pyrimidine-4-thione?
6-(3,5-difluorophenyl)-2-ethyl-1H-pyrimidine-4-thione has a molecular weight of 252.29 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorophenyl)-2-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106514135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).