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

C5H4N2O3S — CID 3002041

IUPAC4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C5H4N2O3S/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
InChIKeyXKHWTDCFQVKNHW-UHFFFAOYSA-N
MW172.16 g/mol
LogP0.13
Rot. Bonds1

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

4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid (PubChem CID 3002041) has the molecular formula C5H4N2O3S and a molecular weight of 172.16 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 CID3002041
Molecular FormulaC5H4N2O3S
Molecular Weight172.16 g/mol
Exact Mass171.99
IUPAC Name4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C5H4N2O3S/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
InChIKeyXKHWTDCFQVKNHW-UHFFFAOYSA-N
XLogP0.13
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3002041) 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.
What is the InChIKey of 4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The InChIKey is XKHWTDCFQVKNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O3S/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(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 172.16 g/mol, XLogP of 0.13, 1 rotatable bonds, 3 hydrogen bond donors, and 3 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 3002041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).