Sodium 2-Thiobarbiturate

C4H4N2NaO2S — CID 56924476

IUPAC—
SMILESO=C1CC(=O)NC(=S)N1.[Na]
InChIInChI=1S/C4H4N2O2S.Na/c7-2-1-3(8)6-4(9)5-2;/h1H2,(H2,5,6,7,8,9);
InChIKeyLHWPSDLHLAAELL-UHFFFAOYSA-N
MW167.14 g/mol
LogP-1.47
Rot. Bonds

About Sodium 2-Thiobarbiturate

Sodium 2-Thiobarbiturate (PubChem CID 56924476) has the molecular formula C4H4N2NaO2S and a molecular weight of 167.14 g/mol.

Molecular Properties

Compound NameSodium 2-Thiobarbiturate
PubChem CID56924476
Molecular FormulaC4H4N2NaO2S
Molecular Weight167.14 g/mol
Exact Mass166.99
IUPAC Name—
SMILESO=C1CC(=O)NC(=S)N1.[Na]
InChIInChI=1S/C4H4N2O2S.Na/c7-2-1-3(8)6-4(9)5-2;/h1H2,(H2,5,6,7,8,9);
InChIKeyLHWPSDLHLAAELL-UHFFFAOYSA-N
XLogP-1.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.14
LogP ≤ 5-1.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Sodium 2-Thiobarbiturate?
The IUPAC name of Sodium 2-Thiobarbiturate (CID 56924476) is not available.
What is the SMILES notation for Sodium 2-Thiobarbiturate?
The canonical SMILES for Sodium 2-Thiobarbiturate is O=C1CC(=O)NC(=S)N1.[Na].
What is the InChIKey of Sodium 2-Thiobarbiturate?
The InChIKey is LHWPSDLHLAAELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2S.Na/c7-2-1-3(8)6-4(9)5-2;/h1H2,(H2,5,6,7,8,9);.
What are the key properties of Sodium 2-Thiobarbiturate?
Sodium 2-Thiobarbiturate has a molecular weight of 167.14 g/mol, XLogP of -1.47, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium 2-Thiobarbiturate is sourced from PubChem (CID 56924476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).