1H-pyrazole-5-carbothioamide;hydrochloride

C4H6ClN3S — CID 87861220

IUPAC1H-pyrazole-5-carbothioamide;hydrochloride
SMILESCl.NC(=S)c1ccn[nH]1
InChIInChI=1S/C4H5N3S.ClH/c5-4(8)3-1-2-6-7-3;/h1-2H,(H2,5,8)(H,6,7);1H
InChIKeyUNDKINKAFSRYJI-UHFFFAOYSA-N
MW163.63 g/mol
LogP0.47
Rot. Bonds1

About 1H-pyrazole-5-carbothioamide;hydrochloride

1H-pyrazole-5-carbothioamide;hydrochloride (PubChem CID 87861220) has the molecular formula C4H6ClN3S and a molecular weight of 163.63 g/mol. Its IUPAC name is 1H-pyrazole-5-carbothioamide;hydrochloride.

Molecular Properties

Compound Name1H-pyrazole-5-carbothioamide;hydrochloride
PubChem CID87861220
Molecular FormulaC4H6ClN3S
Molecular Weight163.63 g/mol
Exact Mass163.00
IUPAC Name1H-pyrazole-5-carbothioamide;hydrochloride
SMILESCl.NC(=S)c1ccn[nH]1
InChIInChI=1S/C4H5N3S.ClH/c5-4(8)3-1-2-6-7-3;/h1-2H,(H2,5,8)(H,6,7);1H
InChIKeyUNDKINKAFSRYJI-UHFFFAOYSA-N
XLogP0.47
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.63
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1H-pyrazole-5-carbothioamide;hydrochloride?
The IUPAC name of 1H-pyrazole-5-carbothioamide;hydrochloride (CID 87861220) is 1H-pyrazole-5-carbothioamide;hydrochloride.
What is the SMILES notation for 1H-pyrazole-5-carbothioamide;hydrochloride?
The canonical SMILES for 1H-pyrazole-5-carbothioamide;hydrochloride is Cl.NC(=S)c1ccn[nH]1.
What is the InChIKey of 1H-pyrazole-5-carbothioamide;hydrochloride?
The InChIKey is UNDKINKAFSRYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3S.ClH/c5-4(8)3-1-2-6-7-3;/h1-2H,(H2,5,8)(H,6,7);1H.
What are the key properties of 1H-pyrazole-5-carbothioamide;hydrochloride?
1H-pyrazole-5-carbothioamide;hydrochloride has a molecular weight of 163.63 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazole-5-carbothioamide;hydrochloride is sourced from PubChem (CID 87861220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).