5-bromo-1H-pyrazole-3-carbothioamide

C4H4BrN3S — CID 175723272

IUPAC5-bromo-1H-pyrazole-3-carbothioamide
SMILESNC(=S)c1cc(Br)[nH]n1
InChIInChI=1S/C4H4BrN3S/c5-3-1-2(4(6)9)7-8-3/h1H,(H2,6,9)(H,7,8)
InChIKeyGSPQHKVQTOMYCF-UHFFFAOYSA-N
MW206.07 g/mol
LogP0.81
Rot. Bonds1

About 5-bromo-1H-pyrazole-3-carbothioamide

5-bromo-1H-pyrazole-3-carbothioamide (PubChem CID 175723272) has the molecular formula C4H4BrN3S and a molecular weight of 206.07 g/mol. Its IUPAC name is 5-bromo-1H-pyrazole-3-carbothioamide.

Molecular Properties

Compound Name5-bromo-1H-pyrazole-3-carbothioamide
PubChem CID175723272
Molecular FormulaC4H4BrN3S
Molecular Weight206.07 g/mol
Exact Mass204.93
IUPAC Name5-bromo-1H-pyrazole-3-carbothioamide
SMILESNC(=S)c1cc(Br)[nH]n1
InChIInChI=1S/C4H4BrN3S/c5-3-1-2(4(6)9)7-8-3/h1H,(H2,6,9)(H,7,8)
InChIKeyGSPQHKVQTOMYCF-UHFFFAOYSA-N
XLogP0.81
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.07
LogP ≤ 50.81
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 5-bromo-1H-pyrazole-3-carbothioamide?
The IUPAC name of 5-bromo-1H-pyrazole-3-carbothioamide (CID 175723272) is 5-bromo-1H-pyrazole-3-carbothioamide.
What is the SMILES notation for 5-bromo-1H-pyrazole-3-carbothioamide?
The canonical SMILES for 5-bromo-1H-pyrazole-3-carbothioamide is NC(=S)c1cc(Br)[nH]n1.
What is the InChIKey of 5-bromo-1H-pyrazole-3-carbothioamide?
The InChIKey is GSPQHKVQTOMYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrN3S/c5-3-1-2(4(6)9)7-8-3/h1H,(H2,6,9)(H,7,8).
What are the key properties of 5-bromo-1H-pyrazole-3-carbothioamide?
5-bromo-1H-pyrazole-3-carbothioamide has a molecular weight of 206.07 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrazole-3-carbothioamide is sourced from PubChem (CID 175723272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).