pyrazol-1-ylcarbamothioic S-acid

C4H5N3OS — CID 21113983

IUPACpyrazol-1-ylcarbamothioic S-acid
SMILESO=C(S)Nn1cccn1
InChIInChI=1S/C4H5N3OS/c8-4(9)6-7-3-1-2-5-7/h1-3H,(H2,6,8,9)
InChIKeyGSPARGBHHZUBLZ-UHFFFAOYSA-N
MW143.17 g/mol
LogP0.48
Rot. Bonds1

About pyrazol-1-ylcarbamothioic S-acid

pyrazol-1-ylcarbamothioic S-acid (PubChem CID 21113983) has the molecular formula C4H5N3OS and a molecular weight of 143.17 g/mol. Its IUPAC name is pyrazol-1-ylcarbamothioic S-acid.

Molecular Properties

Compound Namepyrazol-1-ylcarbamothioic S-acid
PubChem CID21113983
Molecular FormulaC4H5N3OS
Molecular Weight143.17 g/mol
Exact Mass143.02
IUPAC Namepyrazol-1-ylcarbamothioic S-acid
SMILESO=C(S)Nn1cccn1
InChIInChI=1S/C4H5N3OS/c8-4(9)6-7-3-1-2-5-7/h1-3H,(H2,6,8,9)
InChIKeyGSPARGBHHZUBLZ-UHFFFAOYSA-N
XLogP0.48
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 50.48
H-Bond Donors ≤ 52
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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Related Compounds

1H-pyrazol-1-amine
CID 11829352
1-Ureidopyrazole
CID 19911942
Pyrazol-1-ylcarbamic acid
CID 21327343
N-pyrazol-1-ylpropanamide
CID 68996776
Pyrazole-semicarbazide
CID 141079323
2,2,2-trifluoro-N-pyrazol-1-ylacetamide
CID 87551020
N-1H-pyrazol-1-ylformamide
CID 638906
N-methylaminopyrazole
CID 14572871
N-1H-Pyrazol-1-ylacetamide
CID 21586934
1-Pyrazol-1-yl-1-sulfanylurea
CID 91368354
carbamothioic S-acid;1H-pyrazole
CID 19839465
1-Pyrazol-1-yl-3-sulfonylurea
CID 21464940

Frequently Asked Questions

What is the IUPAC name of pyrazol-1-ylcarbamothioic S-acid?
The IUPAC name of pyrazol-1-ylcarbamothioic S-acid (CID 21113983) is pyrazol-1-ylcarbamothioic S-acid.
What is the SMILES notation for pyrazol-1-ylcarbamothioic S-acid?
The canonical SMILES for pyrazol-1-ylcarbamothioic S-acid is O=C(S)Nn1cccn1.
What is the InChIKey of pyrazol-1-ylcarbamothioic S-acid?
The InChIKey is GSPARGBHHZUBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3OS/c8-4(9)6-7-3-1-2-5-7/h1-3H,(H2,6,8,9).
What are the key properties of pyrazol-1-ylcarbamothioic S-acid?
pyrazol-1-ylcarbamothioic S-acid has a molecular weight of 143.17 g/mol, XLogP of 0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazol-1-ylcarbamothioic S-acid is sourced from PubChem (CID 21113983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).