pyrazole-1-carbothioamide

C4H5N3S — CID 1480595

IUPACpyrazole-1-carbothioamide
SMILESNC(=S)n1cccn1
InChIInChI=1S/C4H5N3S/c5-4(8)7-3-1-2-6-7/h1-3H,(H2,5,8)
InChIKeyOZAXUJFBBVPKOJ-UHFFFAOYSA-N
MW127.17 g/mol
LogP-0.03
Rot. Bonds

About pyrazole-1-carbothioamide

pyrazole-1-carbothioamide (PubChem CID 1480595) has the molecular formula C4H5N3S and a molecular weight of 127.17 g/mol. Its IUPAC name is pyrazole-1-carbothioamide.

Molecular Properties

Compound Namepyrazole-1-carbothioamide
PubChem CID1480595
Molecular FormulaC4H5N3S
Molecular Weight127.17 g/mol
Exact Mass127.02
IUPAC Namepyrazole-1-carbothioamide
SMILESNC(=S)n1cccn1
InChIInChI=1S/C4H5N3S/c5-4(8)7-3-1-2-6-7/h1-3H,(H2,5,8)
InChIKeyOZAXUJFBBVPKOJ-UHFFFAOYSA-N
XLogP-0.03
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
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 pyrazole-1-carbothioamide?
The IUPAC name of pyrazole-1-carbothioamide (CID 1480595) is pyrazole-1-carbothioamide.
What is the SMILES notation for pyrazole-1-carbothioamide?
The canonical SMILES for pyrazole-1-carbothioamide is NC(=S)n1cccn1.
What is the InChIKey of pyrazole-1-carbothioamide?
The InChIKey is OZAXUJFBBVPKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3S/c5-4(8)7-3-1-2-6-7/h1-3H,(H2,5,8).
What are the key properties of pyrazole-1-carbothioamide?
pyrazole-1-carbothioamide has a molecular weight of 127.17 g/mol, XLogP of -0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazole-1-carbothioamide is sourced from PubChem (CID 1480595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).