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

C6H3F5N2S — CID 99985779

IUPAC6-(difluoromethyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESFC(F)c1cc(=S)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C6H3F5N2S/c7-4(8)2-1-3(14)13-5(12-2)6(9,10)11/h1,4H,(H,12,13,14)
InChIKeyYBRXJPVOUJLCFB-UHFFFAOYSA-N
MW230.16 g/mol
LogP3.10
Rot. Bonds1

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

6-(difluoromethyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione (PubChem CID 99985779) has the molecular formula C6H3F5N2S and a molecular weight of 230.16 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(difluoromethyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
PubChem CID99985779
Molecular FormulaC6H3F5N2S
Molecular Weight230.16 g/mol
Exact Mass229.99
IUPAC Name6-(difluoromethyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
SMILESFC(F)c1cc(=S)nc(C(F)(F)F)[nH]1
InChIInChI=1S/C6H3F5N2S/c7-4(8)2-1-3(14)13-5(12-2)6(9,10)11/h1,4H,(H,12,13,14)
InChIKeyYBRXJPVOUJLCFB-UHFFFAOYSA-N
XLogP3.10
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.16
LogP ≤ 53.10
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-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 4520586
2-methyl-6-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 19820614
2,6-bis(trifluoromethyl)-1H-pyrimidine-4-thione
CID 33695438
6-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475581
6-ethynyl-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 131064866

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(difluoromethyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione (CID 99985779) is 6-(difluoromethyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(difluoromethyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(difluoromethyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione is FC(F)c1cc(=S)nc(C(F)(F)F)[nH]1.
What is the InChIKey of 6-(difluoromethyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
The InChIKey is YBRXJPVOUJLCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F5N2S/c7-4(8)2-1-3(14)13-5(12-2)6(9,10)11/h1,4H,(H,12,13,14).
What are the key properties of 6-(difluoromethyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione?
6-(difluoromethyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione has a molecular weight of 230.16 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 99985779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).