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

C4H3N2OS- — CID 46949900

IUPAC6-oxo-1H-pyrimidine-2-thiolate
SMILESO=c1ccnc([S-])[nH]1
InChIInChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/p-1
InChIKeyZEMGGZBWXRYJHK-UHFFFAOYSA-M
MW127.15 g/mol
LogP-0.32
Rot. Bonds

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

6-oxo-1H-pyrimidine-2-thiolate (PubChem CID 46949900) has the molecular formula C4H3N2OS- and a molecular weight of 127.15 g/mol. Its IUPAC name is 6-oxo-1H-pyrimidine-2-thiolate.

Molecular Properties

Compound Name6-oxo-1H-pyrimidine-2-thiolate
PubChem CID46949900
Molecular FormulaC4H3N2OS-
Molecular Weight127.15 g/mol
Exact Mass127.00
IUPAC Name6-oxo-1H-pyrimidine-2-thiolate
SMILESO=c1ccnc([S-])[nH]1
InChIInChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/p-1
InChIKeyZEMGGZBWXRYJHK-UHFFFAOYSA-M
XLogP-0.32
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.15
LogP ≤ 5-0.32
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 6-oxo-1H-pyrimidine-2-thiolate?
The IUPAC name of 6-oxo-1H-pyrimidine-2-thiolate (CID 46949900) is 6-oxo-1H-pyrimidine-2-thiolate.
What is the SMILES notation for 6-oxo-1H-pyrimidine-2-thiolate?
The canonical SMILES for 6-oxo-1H-pyrimidine-2-thiolate is O=c1ccnc([S-])[nH]1.
What is the InChIKey of 6-oxo-1H-pyrimidine-2-thiolate?
The InChIKey is ZEMGGZBWXRYJHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/p-1.
What are the key properties of 6-oxo-1H-pyrimidine-2-thiolate?
6-oxo-1H-pyrimidine-2-thiolate has a molecular weight of 127.15 g/mol, XLogP of -0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1H-pyrimidine-2-thiolate is sourced from PubChem (CID 46949900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).