6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione

C12H15F3N2S — CID 106481857

IUPAC6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
SMILESFC(F)(F)CCc1nc(=S)cc(C2CCCC2)[nH]1
InChIInChI=1S/C12H15F3N2S/c13-12(14,15)6-5-10-16-9(7-11(18)17-10)8-3-1-2-4-8/h7-8H,1-6H2,(H,16,17,18)
InChIKeyLIKRYNIDPMRSOJ-UHFFFAOYSA-N
MW276.33 g/mol
LogP4.29
Rot. Bonds3

About 6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione

6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione (PubChem CID 106481857) has the molecular formula C12H15F3N2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
PubChem CID106481857
Molecular FormulaC12H15F3N2S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
SMILESFC(F)(F)CCc1nc(=S)cc(C2CCCC2)[nH]1
InChIInChI=1S/C12H15F3N2S/c13-12(14,15)6-5-10-16-9(7-11(18)17-10)8-3-1-2-4-8/h7-8H,1-6H2,(H,16,17,18)
InChIKeyLIKRYNIDPMRSOJ-UHFFFAOYSA-N
XLogP4.29
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 54.29
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-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475352
6-cyclopropyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106478363
6-cyclopropyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106478390
6-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106481297
6-(2-methylpropyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106481324
6-cyclopentyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106481848
6-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106481849
5-bromo-6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106482093
6-(2-methylpropyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776854
6-cyclopentyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 113839854
5-bromo-6-cyclopentyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 113839877
2-(3,3-difluorocyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 114217011

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione (CID 106481857) is 6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione is FC(F)(F)CCc1nc(=S)cc(C2CCCC2)[nH]1.
What is the InChIKey of 6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
The InChIKey is LIKRYNIDPMRSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2S/c13-12(14,15)6-5-10-16-9(7-11(18)17-10)8-3-1-2-4-8/h7-8H,1-6H2,(H,16,17,18).
What are the key properties of 6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione?
6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione has a molecular weight of 276.33 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).