pyridazine-3-carbothialdehyde

C5H4N2S — CID 22385635

IUPACpyridazine-3-carbothialdehyde
SMILESS=Cc1cccnn1
InChIInChI=1S/C5H4N2S/c8-4-5-2-1-3-6-7-5/h1-4H
InChIKeyRYRXDJXURZVNSW-UHFFFAOYSA-N
MW124.17 g/mol
LogP0.82
Rot. Bonds1

About pyridazine-3-carbothialdehyde

pyridazine-3-carbothialdehyde (PubChem CID 22385635) has the molecular formula C5H4N2S and a molecular weight of 124.17 g/mol. Its IUPAC name is pyridazine-3-carbothialdehyde.

Molecular Properties

Compound Namepyridazine-3-carbothialdehyde
PubChem CID22385635
Molecular FormulaC5H4N2S
Molecular Weight124.17 g/mol
Exact Mass124.01
IUPAC Namepyridazine-3-carbothialdehyde
SMILESS=Cc1cccnn1
InChIInChI=1S/C5H4N2S/c8-4-5-2-1-3-6-7-5/h1-4H
InChIKeyRYRXDJXURZVNSW-UHFFFAOYSA-N
XLogP0.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.17
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridazine-3-carbothialdehyde?
The IUPAC name of pyridazine-3-carbothialdehyde (CID 22385635) is pyridazine-3-carbothialdehyde.
What is the SMILES notation for pyridazine-3-carbothialdehyde?
The canonical SMILES for pyridazine-3-carbothialdehyde is S=Cc1cccnn1.
What is the InChIKey of pyridazine-3-carbothialdehyde?
The InChIKey is RYRXDJXURZVNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2S/c8-4-5-2-1-3-6-7-5/h1-4H.
What are the key properties of pyridazine-3-carbothialdehyde?
pyridazine-3-carbothialdehyde has a molecular weight of 124.17 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridazine-3-carbothialdehyde is sourced from PubChem (CID 22385635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).