6-(difluoromethyl)-4-phenyl-1H-pyrimidine-2-thione

C11H8F2N2S — CID 15352263

IUPAC6-(difluoromethyl)-4-phenyl-1H-pyrimidine-2-thione
SMILESFC(F)c1cc(-c2ccccc2)nc(=S)[nH]1
InChIInChI=1S/C11H8F2N2S/c12-10(13)9-6-8(14-11(16)15-9)7-4-2-1-3-5-7/h1-6,10H,(H,14,15,16)
InChIKeyXSBUTGZIDQQGFL-UHFFFAOYSA-N
MW238.26 g/mol
LogP3.74
Rot. Bonds2

About 6-(difluoromethyl)-4-phenyl-1H-pyrimidine-2-thione

6-(difluoromethyl)-4-phenyl-1H-pyrimidine-2-thione (PubChem CID 15352263) has the molecular formula C11H8F2N2S and a molecular weight of 238.26 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-phenyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(difluoromethyl)-4-phenyl-1H-pyrimidine-2-thione
PubChem CID15352263
Molecular FormulaC11H8F2N2S
Molecular Weight238.26 g/mol
Exact Mass238.04
IUPAC Name6-(difluoromethyl)-4-phenyl-1H-pyrimidine-2-thione
SMILESFC(F)c1cc(-c2ccccc2)nc(=S)[nH]1
InChIInChI=1S/C11H8F2N2S/c12-10(13)9-6-8(14-11(16)15-9)7-4-2-1-3-5-7/h1-6,10H,(H,14,15,16)
InChIKeyXSBUTGZIDQQGFL-UHFFFAOYSA-N
XLogP3.74
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 53.74
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-(difluoromethyl)-4-phenyl-1H-pyrimidine-2-thione?
The IUPAC name of 6-(difluoromethyl)-4-phenyl-1H-pyrimidine-2-thione (CID 15352263) is 6-(difluoromethyl)-4-phenyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(difluoromethyl)-4-phenyl-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(difluoromethyl)-4-phenyl-1H-pyrimidine-2-thione is FC(F)c1cc(-c2ccccc2)nc(=S)[nH]1.
What is the InChIKey of 6-(difluoromethyl)-4-phenyl-1H-pyrimidine-2-thione?
The InChIKey is XSBUTGZIDQQGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2S/c12-10(13)9-6-8(14-11(16)15-9)7-4-2-1-3-5-7/h1-6,10H,(H,14,15,16).
What are the key properties of 6-(difluoromethyl)-4-phenyl-1H-pyrimidine-2-thione?
6-(difluoromethyl)-4-phenyl-1H-pyrimidine-2-thione has a molecular weight of 238.26 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-4-phenyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 15352263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).