4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbaldehyde

C5H4N2O2S — CID 2736497

IUPAC4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbaldehyde
SMILESO=Cc1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C5H4N2O2S/c8-2-3-1-4(9)7-5(10)6-3/h1-2H,(H2,6,7,9,10)
InChIKeySUXFYENAWRZLPF-UHFFFAOYSA-N
MW156.17 g/mol
LogP0.24
Rot. Bonds1

About 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbaldehyde

4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbaldehyde (PubChem CID 2736497) has the molecular formula C5H4N2O2S and a molecular weight of 156.17 g/mol. Its IUPAC name is 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbaldehyde
PubChem CID2736497
Molecular FormulaC5H4N2O2S
Molecular Weight156.17 g/mol
Exact Mass156.00
IUPAC Name4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbaldehyde
SMILESO=Cc1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C5H4N2O2S/c8-2-3-1-4(9)7-5(10)6-3/h1-2H,(H2,6,7,9,10)
InChIKeySUXFYENAWRZLPF-UHFFFAOYSA-N
XLogP0.24
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.17
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-phenylethenyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 138857506
6-(113C)methyl-2-sulfanylidene-(4,5,6-13C3)1H-pyrimidin-4-one
CID 169443936
barium(2+);bis(4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate)
CID 88807517
6-(2-oxopropyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 4653428
6-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 121204988
1H-pyrrole-2,3,5-tricarbaldehyde
CID 12914964
methyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetate
CID 7063826
6-(2-cyclopentylethyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 121205561
methyl 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylate
CID 3825232
6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;2,2,3,3-tetrachlorothiirane
CID 21444428
6-(4-bromophenyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 13370964
5-chloro-1H-pyrrole-2,4-dicarbaldehyde
CID 14686211

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbaldehyde?
The IUPAC name of 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbaldehyde (CID 2736497) is 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbaldehyde.
What is the SMILES notation for 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbaldehyde?
The canonical SMILES for 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbaldehyde is O=Cc1cc(=O)[nH]c(=S)[nH]1.
What is the InChIKey of 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbaldehyde?
The InChIKey is SUXFYENAWRZLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2S/c8-2-3-1-4(9)7-5(10)6-3/h1-2H,(H2,6,7,9,10).
What are the key properties of 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbaldehyde?
4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbaldehyde has a molecular weight of 156.17 g/mol, XLogP of 0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbaldehyde is sourced from PubChem (CID 2736497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).