sodium 6-oxo-1H-pyrimidine-2-thiolate

C4H3N2NaOS — CID 23713982

IUPACsodium 6-oxo-1H-pyrimidine-2-thiolate
SMILESO=c1ccnc([S-])[nH]1.[Na+]
InChIInChI=1S/C4H4N2OS.Na/c7-3-1-2-5-4(8)6-3;/h1-2H,(H2,5,6,7,8);/q;+1/p-1
InChIKeyCEXUXBCZQYREAA-UHFFFAOYSA-M
MW150.14 g/mol
LogP-3.32
Rot. Bonds

About sodium 6-oxo-1H-pyrimidine-2-thiolate

sodium 6-oxo-1H-pyrimidine-2-thiolate (PubChem CID 23713982) has the molecular formula C4H3N2NaOS and a molecular weight of 150.14 g/mol. Its IUPAC name is sodium 6-oxo-1H-pyrimidine-2-thiolate.

Molecular Properties

Compound Namesodium 6-oxo-1H-pyrimidine-2-thiolate
PubChem CID23713982
Molecular FormulaC4H3N2NaOS
Molecular Weight150.14 g/mol
Exact Mass149.99
IUPAC Namesodium 6-oxo-1H-pyrimidine-2-thiolate
SMILESO=c1ccnc([S-])[nH]1.[Na+]
InChIInChI=1S/C4H4N2OS.Na/c7-3-1-2-5-4(8)6-3;/h1-2H,(H2,5,6,7,8);/q;+1/p-1
InChIKeyCEXUXBCZQYREAA-UHFFFAOYSA-M
XLogP-3.32
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 5-3.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 6-oxo-1H-pyrimidine-2-thiolate?
The IUPAC name of sodium 6-oxo-1H-pyrimidine-2-thiolate (CID 23713982) is sodium 6-oxo-1H-pyrimidine-2-thiolate.
What is the SMILES notation for sodium 6-oxo-1H-pyrimidine-2-thiolate?
The canonical SMILES for sodium 6-oxo-1H-pyrimidine-2-thiolate is O=c1ccnc([S-])[nH]1.[Na+].
What is the InChIKey of sodium 6-oxo-1H-pyrimidine-2-thiolate?
The InChIKey is CEXUXBCZQYREAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4N2OS.Na/c7-3-1-2-5-4(8)6-3;/h1-2H,(H2,5,6,7,8);/q;+1/p-1.
What are the key properties of sodium 6-oxo-1H-pyrimidine-2-thiolate?
sodium 6-oxo-1H-pyrimidine-2-thiolate has a molecular weight of 150.14 g/mol, XLogP of -3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-oxo-1H-pyrimidine-2-thiolate is sourced from PubChem (CID 23713982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).