1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate;thallium(1+)

C8H11N2O2STl — CID 139046269

IUPAC1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate;thallium(1+)
SMILESCCn1c([O-])cc(=O)n(CC)c1=S.[Tl+]
InChIInChI=1S/C8H12N2O2S.Tl/c1-3-9-6(11)5-7(12)10(4-2)8(9)13;/h5,11H,3-4H2,1-2H3;/q;+1/p-1
InChIKeyAKVQLIOBVGQZDI-UHFFFAOYSA-M
MW403.64 g/mol
LogP0.11
Rot. Bonds2

About 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate;thallium(1+)

1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate;thallium(1+) (PubChem CID 139046269) has the molecular formula C8H11N2O2STl and a molecular weight of 403.64 g/mol. Its IUPAC name is 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate;thallium(1+).

Molecular Properties

Compound Name1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate;thallium(1+)
PubChem CID139046269
Molecular FormulaC8H11N2O2STl
Molecular Weight403.64 g/mol
Exact Mass404.03
IUPAC Name1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate;thallium(1+)
SMILESCCn1c([O-])cc(=O)n(CC)c1=S.[Tl+]
InChIInChI=1S/C8H12N2O2S.Tl/c1-3-9-6(11)5-7(12)10(4-2)8(9)13;/h5,11H,3-4H2,1-2H3;/q;+1/p-1
InChIKeyAKVQLIOBVGQZDI-UHFFFAOYSA-M
XLogP0.11
TPSA49.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.64
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate;thallium(1+)?
The IUPAC name of 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate;thallium(1+) (CID 139046269) is 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate;thallium(1+).
What is the SMILES notation for 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate;thallium(1+)?
The canonical SMILES for 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate;thallium(1+) is CCn1c([O-])cc(=O)n(CC)c1=S.[Tl+].
What is the InChIKey of 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate;thallium(1+)?
The InChIKey is AKVQLIOBVGQZDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12N2O2S.Tl/c1-3-9-6(11)5-7(12)10(4-2)8(9)13;/h5,11H,3-4H2,1-2H3;/q;+1/p-1.
What are the key properties of 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate;thallium(1+)?
1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate;thallium(1+) has a molecular weight of 403.64 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate;thallium(1+) is sourced from PubChem (CID 139046269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).