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

C5H4F2N2S — CID 172621599

IUPAC6-(difluoromethyl)-1H-pyrimidine-4-thione
SMILESFC(F)c1cc(=S)nc[nH]1
InChIInChI=1S/C5H4F2N2S/c6-5(7)3-1-4(10)9-2-8-3/h1-2,5H,(H,8,9,10)
InChIKeyXJTZQNBHVLQLKX-UHFFFAOYSA-N
MW162.16 g/mol
LogP2.08
Rot. Bonds1

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

6-(difluoromethyl)-1H-pyrimidine-4-thione (PubChem CID 172621599) has the molecular formula C5H4F2N2S and a molecular weight of 162.16 g/mol. Its IUPAC name is 6-(difluoromethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(difluoromethyl)-1H-pyrimidine-4-thione
PubChem CID172621599
Molecular FormulaC5H4F2N2S
Molecular Weight162.16 g/mol
Exact Mass162.01
IUPAC Name6-(difluoromethyl)-1H-pyrimidine-4-thione
SMILESFC(F)c1cc(=S)nc[nH]1
InChIInChI=1S/C5H4F2N2S/c6-5(7)3-1-4(10)9-2-8-3/h1-2,5H,(H,8,9,10)
InChIKeyXJTZQNBHVLQLKX-UHFFFAOYSA-N
XLogP2.08
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-Methyl-3,4-dihydropyrimidine-4-thione
CID 4557596
6-(Trifluoromethyl)pyrimidine-4-thiol
CID 83398230
6-(Trifluoromethyl)-1,4-dihydropyrimidin-4-amine
CID 121320688
5-Fluoro-6-methylpyrimidine-4-thiol
CID 108150601
6-(Difluoromethyl)-5-fluoro-3,4-dihydropyrimidine-4-thione
CID 168017610
ethane;6-methyl-1H-pyrimidine-4-thione
CID 145330357

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(difluoromethyl)-1H-pyrimidine-4-thione (CID 172621599) is 6-(difluoromethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(difluoromethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(difluoromethyl)-1H-pyrimidine-4-thione is FC(F)c1cc(=S)nc[nH]1.
What is the InChIKey of 6-(difluoromethyl)-1H-pyrimidine-4-thione?
The InChIKey is XJTZQNBHVLQLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N2S/c6-5(7)3-1-4(10)9-2-8-3/h1-2,5H,(H,8,9,10).
What are the key properties of 6-(difluoromethyl)-1H-pyrimidine-4-thione?
6-(difluoromethyl)-1H-pyrimidine-4-thione has a molecular weight of 162.16 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 172621599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).