1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylidenepyrimidin-4-one

C8H8N4O2S — CID 106408003

IUPAC1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(CCc2ncno2)c(=S)[nH]1
InChIInChI=1S/C8H8N4O2S/c13-6-1-3-12(8(15)11-6)4-2-7-9-5-10-14-7/h1,3,5H,2,4H2,(H,11,13,15)
InChIKeyNTVKGFUJDKGWKM-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.53
Rot. Bonds3

About 1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylidenepyrimidin-4-one

1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 106408003) has the molecular formula C8H8N4O2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID106408003
Molecular FormulaC8H8N4O2S
Molecular Weight224.25 g/mol
Exact Mass224.04
IUPAC Name1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(CCc2ncno2)c(=S)[nH]1
InChIInChI=1S/C8H8N4O2S/c13-6-1-3-12(8(15)11-6)4-2-7-9-5-10-14-7/h1,3,5H,2,4H2,(H,11,13,15)
InChIKeyNTVKGFUJDKGWKM-UHFFFAOYSA-N
XLogP0.53
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylidenepyrimidin-4-one (CID 106408003) is 1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylidenepyrimidin-4-one is O=c1ccn(CCc2ncno2)c(=S)[nH]1.
What is the InChIKey of 1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is NTVKGFUJDKGWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S/c13-6-1-3-12(8(15)11-6)4-2-7-9-5-10-14-7/h1,3,5H,2,4H2,(H,11,13,15).
What are the key properties of 1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylidenepyrimidin-4-one?
1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 224.25 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 106408003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).