pyrazole-1-carbothioic S-acid

C4H4N2OS — CID 15787322

IUPACpyrazole-1-carbothioic S-acid
SMILESO=C(S)n1cccn1
InChIInChI=1S/C4H4N2OS/c7-4(8)6-3-1-2-5-6/h1-3H,(H,7,8)
InChIKeyNWWXYOZZGSPHDS-UHFFFAOYSA-N
MW128.16 g/mol
LogP0.78
Rot. Bonds

About pyrazole-1-carbothioic S-acid

pyrazole-1-carbothioic S-acid (PubChem CID 15787322) has the molecular formula C4H4N2OS and a molecular weight of 128.16 g/mol. Its IUPAC name is pyrazole-1-carbothioic S-acid.

Molecular Properties

Compound Namepyrazole-1-carbothioic S-acid
PubChem CID15787322
Molecular FormulaC4H4N2OS
Molecular Weight128.16 g/mol
Exact Mass128.00
IUPAC Namepyrazole-1-carbothioic S-acid
SMILESO=C(S)n1cccn1
InChIInChI=1S/C4H4N2OS/c7-4(8)6-3-1-2-5-6/h1-3H,(H,7,8)
InChIKeyNWWXYOZZGSPHDS-UHFFFAOYSA-N
XLogP0.78
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.16
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrazole-1-carbothioic S-acid?
The IUPAC name of pyrazole-1-carbothioic S-acid (CID 15787322) is pyrazole-1-carbothioic S-acid.
What is the SMILES notation for pyrazole-1-carbothioic S-acid?
The canonical SMILES for pyrazole-1-carbothioic S-acid is O=C(S)n1cccn1.
What is the InChIKey of pyrazole-1-carbothioic S-acid?
The InChIKey is NWWXYOZZGSPHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2OS/c7-4(8)6-3-1-2-5-6/h1-3H,(H,7,8).
What are the key properties of pyrazole-1-carbothioic S-acid?
pyrazole-1-carbothioic S-acid has a molecular weight of 128.16 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazole-1-carbothioic S-acid is sourced from PubChem (CID 15787322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).