6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidine-2-thione

C6H3F5N2S — CID 21478861

IUPAC6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidine-2-thione
SMILESFC(F)(F)C(F)(F)c1ccnc(=S)[nH]1
InChIInChI=1S/C6H3F5N2S/c7-5(8,6(9,10)11)3-1-2-12-4(14)13-3/h1-2H,(H,12,13,14)
InChIKeyJLGSPATZNZMUIL-UHFFFAOYSA-N
MW230.16 g/mol
LogP2.79
Rot. Bonds1

About 6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidine-2-thione

6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidine-2-thione (PubChem CID 21478861) has the molecular formula C6H3F5N2S and a molecular weight of 230.16 g/mol. Its IUPAC name is 6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidine-2-thione
PubChem CID21478861
Molecular FormulaC6H3F5N2S
Molecular Weight230.16 g/mol
Exact Mass229.99
IUPAC Name6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidine-2-thione
SMILESFC(F)(F)C(F)(F)c1ccnc(=S)[nH]1
InChIInChI=1S/C6H3F5N2S/c7-5(8,6(9,10)11)3-1-2-12-4(14)13-3/h1-2H,(H,12,13,14)
InChIKeyJLGSPATZNZMUIL-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidine-2-thione?
The IUPAC name of 6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidine-2-thione (CID 21478861) is 6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidine-2-thione is FC(F)(F)C(F)(F)c1ccnc(=S)[nH]1.
What is the InChIKey of 6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidine-2-thione?
The InChIKey is JLGSPATZNZMUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F5N2S/c7-5(8,6(9,10)11)3-1-2-12-4(14)13-3/h1-2H,(H,12,13,14).
What are the key properties of 6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidine-2-thione?
6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidine-2-thione has a molecular weight of 230.16 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 21478861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).