6-(2,3-difluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione

C13H12F2N2S — CID 106518199

IUPAC6-(2,3-difluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(-c2cccc(F)c2F)[nH]1
InChIInChI=1S/C13H12F2N2S/c1-7(2)13-16-10(6-11(18)17-13)8-4-3-5-9(14)12(8)15/h3-7H,1-2H3,(H,16,17,18)
InChIKeyXOLXZTDVKIXELZ-UHFFFAOYSA-N
MW266.32 g/mol
LogP4.21
Rot. Bonds2

About 6-(2,3-difluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione

6-(2,3-difluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106518199) has the molecular formula C13H12F2N2S and a molecular weight of 266.32 g/mol. Its IUPAC name is 6-(2,3-difluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(2,3-difluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106518199
Molecular FormulaC13H12F2N2S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name6-(2,3-difluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(-c2cccc(F)c2F)[nH]1
InChIInChI=1S/C13H12F2N2S/c1-7(2)13-16-10(6-11(18)17-13)8-4-3-5-9(14)12(8)15/h3-7H,1-2H3,(H,16,17,18)
InChIKeyXOLXZTDVKIXELZ-UHFFFAOYSA-N
XLogP4.21
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 54.21
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-(2,3-difluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(2,3-difluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione (CID 106518199) is 6-(2,3-difluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(2,3-difluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(2,3-difluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1nc(=S)cc(-c2cccc(F)c2F)[nH]1.
What is the InChIKey of 6-(2,3-difluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is XOLXZTDVKIXELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2S/c1-7(2)13-16-10(6-11(18)17-13)8-4-3-5-9(14)12(8)15/h3-7H,1-2H3,(H,16,17,18).
What are the key properties of 6-(2,3-difluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione?
6-(2,3-difluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 266.32 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-difluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106518199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).