pyrazol-1-ylsulfonylcarbamothioic S-acid

C4H5N3O3S2 — CID 56987384

IUPACpyrazol-1-ylsulfonylcarbamothioic S-acid
SMILESO=C(S)NS(=O)(=O)n1cccn1
InChIInChI=1S/C4H5N3O3S2/c8-4(11)6-12(9,10)7-3-1-2-5-7/h1-3H,(H2,6,8,11)
InChIKeyNOFFGGKZDQBMDU-UHFFFAOYSA-N
MW207.24 g/mol
LogP-0.38
Rot. Bonds2

About pyrazol-1-ylsulfonylcarbamothioic S-acid

pyrazol-1-ylsulfonylcarbamothioic S-acid (PubChem CID 56987384) has the molecular formula C4H5N3O3S2 and a molecular weight of 207.24 g/mol. Its IUPAC name is pyrazol-1-ylsulfonylcarbamothioic S-acid.

Molecular Properties

Compound Namepyrazol-1-ylsulfonylcarbamothioic S-acid
PubChem CID56987384
Molecular FormulaC4H5N3O3S2
Molecular Weight207.24 g/mol
Exact Mass206.98
IUPAC Namepyrazol-1-ylsulfonylcarbamothioic S-acid
SMILESO=C(S)NS(=O)(=O)n1cccn1
InChIInChI=1S/C4H5N3O3S2/c8-4(11)6-12(9,10)7-3-1-2-5-7/h1-3H,(H2,6,8,11)
InChIKeyNOFFGGKZDQBMDU-UHFFFAOYSA-N
XLogP-0.38
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 pyrazol-1-ylsulfonylcarbamothioic S-acid?
The IUPAC name of pyrazol-1-ylsulfonylcarbamothioic S-acid (CID 56987384) is pyrazol-1-ylsulfonylcarbamothioic S-acid.
What is the SMILES notation for pyrazol-1-ylsulfonylcarbamothioic S-acid?
The canonical SMILES for pyrazol-1-ylsulfonylcarbamothioic S-acid is O=C(S)NS(=O)(=O)n1cccn1.
What is the InChIKey of pyrazol-1-ylsulfonylcarbamothioic S-acid?
The InChIKey is NOFFGGKZDQBMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O3S2/c8-4(11)6-12(9,10)7-3-1-2-5-7/h1-3H,(H2,6,8,11).
What are the key properties of pyrazol-1-ylsulfonylcarbamothioic S-acid?
pyrazol-1-ylsulfonylcarbamothioic S-acid has a molecular weight of 207.24 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazol-1-ylsulfonylcarbamothioic S-acid is sourced from PubChem (CID 56987384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).