pyrazole-1-carbodithioic acid

C4H4N2S2 — CID 15520132

IUPACpyrazole-1-carbodithioic acid
SMILESS=C(S)n1cccn1
InChIInChI=1S/C4H4N2S2/c7-4(8)6-3-1-2-5-6/h1-3H,(H,7,8)
InChIKeyDKAXJCMDDSISHG-UHFFFAOYSA-N
MW144.22 g/mol
LogP0.95
Rot. Bonds

About pyrazole-1-carbodithioic acid

pyrazole-1-carbodithioic acid (PubChem CID 15520132) has the molecular formula C4H4N2S2 and a molecular weight of 144.22 g/mol. Its IUPAC name is pyrazole-1-carbodithioic acid.

Molecular Properties

Compound Namepyrazole-1-carbodithioic acid
PubChem CID15520132
Molecular FormulaC4H4N2S2
Molecular Weight144.22 g/mol
Exact Mass143.98
IUPAC Namepyrazole-1-carbodithioic acid
SMILESS=C(S)n1cccn1
InChIInChI=1S/C4H4N2S2/c7-4(8)6-3-1-2-5-6/h1-3H,(H,7,8)
InChIKeyDKAXJCMDDSISHG-UHFFFAOYSA-N
XLogP0.95
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', '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-carbodithioic acid?
The IUPAC name of pyrazole-1-carbodithioic acid (CID 15520132) is pyrazole-1-carbodithioic acid.
What is the SMILES notation for pyrazole-1-carbodithioic acid?
The canonical SMILES for pyrazole-1-carbodithioic acid is S=C(S)n1cccn1.
What is the InChIKey of pyrazole-1-carbodithioic acid?
The InChIKey is DKAXJCMDDSISHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2S2/c7-4(8)6-3-1-2-5-6/h1-3H,(H,7,8).
What are the key properties of pyrazole-1-carbodithioic acid?
pyrazole-1-carbodithioic acid has a molecular weight of 144.22 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazole-1-carbodithioic acid is sourced from PubChem (CID 15520132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).