6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-sulfanylidene-1H-pyrimidin-4-one

C7H3F7N2OS — CID 71410137

IUPAC6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)C(F)(F)C(F)(F)F)[nH]c(=S)[nH]1
InChIInChI=1S/C7H3F7N2OS/c8-5(9,6(10,11)7(12,13)14)2-1-3(17)16-4(18)15-2/h1H,(H2,15,16,17,18)
InChIKeyYNFDBEHTSFFTEH-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.72
Rot. Bonds2

About 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-sulfanylidene-1H-pyrimidin-4-one

6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 71410137) has the molecular formula C7H3F7N2OS and a molecular weight of 296.17 g/mol. Its IUPAC name is 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID71410137
Molecular FormulaC7H3F7N2OS
Molecular Weight296.17 g/mol
Exact Mass295.99
IUPAC Name6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)C(F)(F)C(F)(F)F)[nH]c(=S)[nH]1
InChIInChI=1S/C7H3F7N2OS/c8-5(9,6(10,11)7(12,13)14)2-1-3(17)16-4(18)15-2/h1H,(H2,15,16,17,18)
InChIKeyYNFDBEHTSFFTEH-UHFFFAOYSA-N
XLogP2.72
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.72
H-Bond Donors ≤ 52
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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Related Compounds

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CID 657298
6-Trifluoromethyl-2-thiouracil
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6-(Nonafluorobutyl)-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
CID 125495426
6-(1-Fluoroethyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 11816149
6-(1,1,2,2,2-pentafluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 88448669
6-(2-fluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 143946350
2-sulfanylidene-6-(1,1,1,2-tetrafluoropropan-2-yl)-1H-pyrimidin-4-one
CID 176980346
6-Propyl-d5-2-thiouracil
CID 129850443
6-[(1S)-1-fluoroethyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 10149034
6-[(1R)-1-fluoroethyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 10285825
2-sulfanylidene-6-(1,1,2,2-tetrafluoroethyl)-1H-pyrimidin-4-one
CID 102441599
3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 117063925

Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 71410137) is 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1cc(C(F)(F)C(F)(F)C(F)(F)F)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is YNFDBEHTSFFTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F7N2OS/c8-5(9,6(10,11)7(12,13)14)2-1-3(17)16-4(18)15-2/h1H,(H2,15,16,17,18).
What are the key properties of 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 296.17 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 71410137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).