1H-pyrazol-4-ylmethyl carbamimidothioate

C5H8N4S — CID 66954446

IUPAC1H-pyrazol-4-ylmethyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cn[nH]c1
InChIInChI=1S/C5H8N4S/c6-5(7)10-3-4-1-8-9-2-4/h1-2H,3H2,(H3,6,7)(H,8,9)
InChIKeyHWTRCLILGXFKLI-UHFFFAOYSA-N
MW156.21 g/mol
LogP0.54
Rot. Bonds2

About 1H-pyrazol-4-ylmethyl carbamimidothioate

1H-pyrazol-4-ylmethyl carbamimidothioate (PubChem CID 66954446) has the molecular formula C5H8N4S and a molecular weight of 156.21 g/mol. Its IUPAC name is 1H-pyrazol-4-ylmethyl carbamimidothioate.

Molecular Properties

Compound Name1H-pyrazol-4-ylmethyl carbamimidothioate
PubChem CID66954446
Molecular FormulaC5H8N4S
Molecular Weight156.21 g/mol
Exact Mass156.05
IUPAC Name1H-pyrazol-4-ylmethyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cn[nH]c1
InChIInChI=1S/C5H8N4S/c6-5(7)10-3-4-1-8-9-2-4/h1-2H,3H2,(H3,6,7)(H,8,9)
InChIKeyHWTRCLILGXFKLI-UHFFFAOYSA-N
XLogP0.54
TPSA78.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrazol-4-ylmethyl carbamimidothioate?
The IUPAC name of 1H-pyrazol-4-ylmethyl carbamimidothioate (CID 66954446) is 1H-pyrazol-4-ylmethyl carbamimidothioate.
What is the SMILES notation for 1H-pyrazol-4-ylmethyl carbamimidothioate?
The canonical SMILES for 1H-pyrazol-4-ylmethyl carbamimidothioate is [H]/N=C(\N)SCc1cn[nH]c1.
What is the InChIKey of 1H-pyrazol-4-ylmethyl carbamimidothioate?
The InChIKey is HWTRCLILGXFKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4S/c6-5(7)10-3-4-1-8-9-2-4/h1-2H,3H2,(H3,6,7)(H,8,9).
What are the key properties of 1H-pyrazol-4-ylmethyl carbamimidothioate?
1H-pyrazol-4-ylmethyl carbamimidothioate has a molecular weight of 156.21 g/mol, XLogP of 0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-4-ylmethyl carbamimidothioate is sourced from PubChem (CID 66954446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).