1H-pyrazole-5-carbothialdehyde

C4H4N2S — CID 22134893

IUPAC1H-pyrazole-5-carbothialdehyde
SMILESS=Cc1ccn[nH]1
InChIInChI=1S/C4H4N2S/c7-3-4-1-2-5-6-4/h1-3H,(H,5,6)
InChIKeyUHPJHVMDARYLFU-UHFFFAOYSA-N
MW112.16 g/mol
LogP0.76
Rot. Bonds1

About 1H-pyrazole-5-carbothialdehyde

1H-pyrazole-5-carbothialdehyde (PubChem CID 22134893) has the molecular formula C4H4N2S and a molecular weight of 112.16 g/mol. Its IUPAC name is 1H-pyrazole-5-carbothialdehyde.

Molecular Properties

Compound Name1H-pyrazole-5-carbothialdehyde
PubChem CID22134893
Molecular FormulaC4H4N2S
Molecular Weight112.16 g/mol
Exact Mass112.01
IUPAC Name1H-pyrazole-5-carbothialdehyde
SMILESS=Cc1ccn[nH]1
InChIInChI=1S/C4H4N2S/c7-3-4-1-2-5-6-4/h1-3H,(H,5,6)
InChIKeyUHPJHVMDARYLFU-UHFFFAOYSA-N
XLogP0.76
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.16
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1H-pyrazole-5-carbothialdehyde?
The IUPAC name of 1H-pyrazole-5-carbothialdehyde (CID 22134893) is 1H-pyrazole-5-carbothialdehyde.
What is the SMILES notation for 1H-pyrazole-5-carbothialdehyde?
The canonical SMILES for 1H-pyrazole-5-carbothialdehyde is S=Cc1ccn[nH]1.
What is the InChIKey of 1H-pyrazole-5-carbothialdehyde?
The InChIKey is UHPJHVMDARYLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2S/c7-3-4-1-2-5-6-4/h1-3H,(H,5,6).
What are the key properties of 1H-pyrazole-5-carbothialdehyde?
1H-pyrazole-5-carbothialdehyde has a molecular weight of 112.16 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazole-5-carbothialdehyde is sourced from PubChem (CID 22134893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).