4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid

C10H8N4O6S2 — CID 139062273

IUPAC4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1c[nH]c(=S)[nH]c1=O.O=C(O)c1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/2C5H4N2O3S/c2*8-3-2(4(9)10)1-6-5(11)7-3/h2*1H,(H,9,10)(H2,6,7,8,11)
InChIKeyXFPPZADDRHLZDA-UHFFFAOYSA-N
MW344.33 g/mol
LogP0.26
Rot. Bonds2

About 4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid

4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid (PubChem CID 139062273) has the molecular formula C10H8N4O6S2 and a molecular weight of 344.33 g/mol. Its IUPAC name is 4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
PubChem CID139062273
Molecular FormulaC10H8N4O6S2
Molecular Weight344.33 g/mol
Exact Mass343.99
IUPAC Name4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1c[nH]c(=S)[nH]c1=O.O=C(O)c1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/2C5H4N2O3S/c2*8-3-2(4(9)10)1-6-5(11)7-3/h2*1H,(H,9,10)(H2,6,7,8,11)
InChIKeyXFPPZADDRHLZDA-UHFFFAOYSA-N
XLogP0.26
TPSA171.90 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.33
LogP ≤ 50.26
H-Bond Donors ≤ 56
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 4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid (CID 139062273) is 4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid is O=C(O)c1c[nH]c(=S)[nH]c1=O.O=C(O)c1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of 4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The InChIKey is XFPPZADDRHLZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H4N2O3S/c2*8-3-2(4(9)10)1-6-5(11)7-3/h2*1H,(H,9,10)(H2,6,7,8,11).
What are the key properties of 4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid has a molecular weight of 344.33 g/mol, XLogP of 0.26, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 139062273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).