5-aminopyrazole-1-carbothioamide

C4H6N4S — CID 18675576

IUPAC5-aminopyrazole-1-carbothioamide
SMILESNC(=S)n1nccc1N
InChIInChI=1S/C4H6N4S/c5-3-1-2-7-8(3)4(6)9/h1-2H,5H2,(H2,6,9)
InChIKeyAVKQHIWHJVVRIX-UHFFFAOYSA-N
MW142.19 g/mol
LogP-0.44
Rot. Bonds

About 5-aminopyrazole-1-carbothioamide

5-aminopyrazole-1-carbothioamide (PubChem CID 18675576) has the molecular formula C4H6N4S and a molecular weight of 142.19 g/mol. Its IUPAC name is 5-aminopyrazole-1-carbothioamide.

Molecular Properties

Compound Name5-aminopyrazole-1-carbothioamide
PubChem CID18675576
Molecular FormulaC4H6N4S
Molecular Weight142.19 g/mol
Exact Mass142.03
IUPAC Name5-aminopyrazole-1-carbothioamide
SMILESNC(=S)n1nccc1N
InChIInChI=1S/C4H6N4S/c5-3-1-2-7-8(3)4(6)9/h1-2H,5H2,(H2,6,9)
InChIKeyAVKQHIWHJVVRIX-UHFFFAOYSA-N
XLogP-0.44
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.19
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-aminopyrazole-1-carbothioamide?
The IUPAC name of 5-aminopyrazole-1-carbothioamide (CID 18675576) is 5-aminopyrazole-1-carbothioamide.
What is the SMILES notation for 5-aminopyrazole-1-carbothioamide?
The canonical SMILES for 5-aminopyrazole-1-carbothioamide is NC(=S)n1nccc1N.
What is the InChIKey of 5-aminopyrazole-1-carbothioamide?
The InChIKey is AVKQHIWHJVVRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4S/c5-3-1-2-7-8(3)4(6)9/h1-2H,5H2,(H2,6,9).
What are the key properties of 5-aminopyrazole-1-carbothioamide?
5-aminopyrazole-1-carbothioamide has a molecular weight of 142.19 g/mol, XLogP of -0.44, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminopyrazole-1-carbothioamide is sourced from PubChem (CID 18675576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).