3-oxo-1H-pyrazole-2-carbothioamide

C4H5N3OS — CID 22362516

IUPAC3-oxo-1H-pyrazole-2-carbothioamide
SMILESNC(=S)n1[nH]ccc1=O
InChIInChI=1S/C4H5N3OS/c5-4(9)7-3(8)1-2-6-7/h1-2,6H,(H2,5,9)
InChIKeyXMIOKDPMTINPTD-UHFFFAOYSA-N
MW143.17 g/mol
LogP-0.73
Rot. Bonds

About 3-oxo-1H-pyrazole-2-carbothioamide

3-oxo-1H-pyrazole-2-carbothioamide (PubChem CID 22362516) has the molecular formula C4H5N3OS and a molecular weight of 143.17 g/mol. Its IUPAC name is 3-oxo-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-oxo-1H-pyrazole-2-carbothioamide
PubChem CID22362516
Molecular FormulaC4H5N3OS
Molecular Weight143.17 g/mol
Exact Mass143.02
IUPAC Name3-oxo-1H-pyrazole-2-carbothioamide
SMILESNC(=S)n1[nH]ccc1=O
InChIInChI=1S/C4H5N3OS/c5-4(9)7-3(8)1-2-6-7/h1-2,6H,(H2,5,9)
InChIKeyXMIOKDPMTINPTD-UHFFFAOYSA-N
XLogP-0.73
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-1H-pyrazole-2-carbothioamide?
The IUPAC name of 3-oxo-1H-pyrazole-2-carbothioamide (CID 22362516) is 3-oxo-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 3-oxo-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 3-oxo-1H-pyrazole-2-carbothioamide is NC(=S)n1[nH]ccc1=O.
What is the InChIKey of 3-oxo-1H-pyrazole-2-carbothioamide?
The InChIKey is XMIOKDPMTINPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3OS/c5-4(9)7-3(8)1-2-6-7/h1-2,6H,(H2,5,9).
What are the key properties of 3-oxo-1H-pyrazole-2-carbothioamide?
3-oxo-1H-pyrazole-2-carbothioamide has a molecular weight of 143.17 g/mol, XLogP of -0.73, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 22362516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).