methyl N-(5-methyl-1H-pyrazol-3-yl)-3-oxoprop-2-enimidothioate

C8H9N3OS — CID 134893393

IUPACmethyl N-(5-methyl-1H-pyrazol-3-yl)-3-oxoprop-2-enimidothioate
SMILESCS/C(C=C=O)=N\c1cc(C)[nH]n1
InChIInChI=1S/C8H9N3OS/c1-6-5-7(11-10-6)9-8(13-2)3-4-12/h3,5H,1-2H3,(H,10,11)/b9-8-
InChIKeyRJKJNEGNYDKBLO-HJWRWDBZSA-N
MW195.25 g/mol
LogP1.50
Rot. Bonds2

About methyl N-(5-methyl-1H-pyrazol-3-yl)-3-oxoprop-2-enimidothioate

methyl N-(5-methyl-1H-pyrazol-3-yl)-3-oxoprop-2-enimidothioate (PubChem CID 134893393) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is methyl N-(5-methyl-1H-pyrazol-3-yl)-3-oxoprop-2-enimidothioate.

Molecular Properties

Compound Namemethyl N-(5-methyl-1H-pyrazol-3-yl)-3-oxoprop-2-enimidothioate
PubChem CID134893393
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Namemethyl N-(5-methyl-1H-pyrazol-3-yl)-3-oxoprop-2-enimidothioate
SMILESCS/C(C=C=O)=N\c1cc(C)[nH]n1
InChIInChI=1S/C8H9N3OS/c1-6-5-7(11-10-6)9-8(13-2)3-4-12/h3,5H,1-2H3,(H,10,11)/b9-8-
InChIKeyRJKJNEGNYDKBLO-HJWRWDBZSA-N
XLogP1.50
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-(5-methyl-1H-pyrazol-3-yl)-3-oxoprop-2-enimidothioate?
The IUPAC name of methyl N-(5-methyl-1H-pyrazol-3-yl)-3-oxoprop-2-enimidothioate (CID 134893393) is methyl N-(5-methyl-1H-pyrazol-3-yl)-3-oxoprop-2-enimidothioate.
What is the SMILES notation for methyl N-(5-methyl-1H-pyrazol-3-yl)-3-oxoprop-2-enimidothioate?
The canonical SMILES for methyl N-(5-methyl-1H-pyrazol-3-yl)-3-oxoprop-2-enimidothioate is CS/C(C=C=O)=N\c1cc(C)[nH]n1.
What is the InChIKey of methyl N-(5-methyl-1H-pyrazol-3-yl)-3-oxoprop-2-enimidothioate?
The InChIKey is RJKJNEGNYDKBLO-HJWRWDBZSA-N. The full InChI is InChI=1S/C8H9N3OS/c1-6-5-7(11-10-6)9-8(13-2)3-4-12/h3,5H,1-2H3,(H,10,11)/b9-8-.
What are the key properties of methyl N-(5-methyl-1H-pyrazol-3-yl)-3-oxoprop-2-enimidothioate?
methyl N-(5-methyl-1H-pyrazol-3-yl)-3-oxoprop-2-enimidothioate has a molecular weight of 195.25 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(5-methyl-1H-pyrazol-3-yl)-3-oxoprop-2-enimidothioate is sourced from PubChem (CID 134893393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).