3-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypropanimidamide

C8H14N4OS — CID 76943340

IUPAC3-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypropanimidamide
SMILESCc1cc(SCCC(N)=NO)n(C)n1
InChIInChI=1S/C8H14N4OS/c1-6-5-8(12(2)10-6)14-4-3-7(9)11-13/h5,13H,3-4H2,1-2H3,(H2,9,11)
InChIKeyCPVIOIYYAALXQF-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.96
Rot. Bonds4

About 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypropanimidamide

3-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypropanimidamide (PubChem CID 76943340) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypropanimidamide
PubChem CID76943340
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name3-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypropanimidamide
SMILESCc1cc(SCCC(N)=NO)n(C)n1
InChIInChI=1S/C8H14N4OS/c1-6-5-8(12(2)10-6)14-4-3-7(9)11-13/h5,13H,3-4H2,1-2H3,(H2,9,11)
InChIKeyCPVIOIYYAALXQF-UHFFFAOYSA-N
XLogP0.96
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypropanimidamide?
The IUPAC name of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypropanimidamide (CID 76943340) is 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypropanimidamide?
The canonical SMILES for 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypropanimidamide is Cc1cc(SCCC(N)=NO)n(C)n1.
What is the InChIKey of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypropanimidamide?
The InChIKey is CPVIOIYYAALXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-6-5-8(12(2)10-6)14-4-3-7(9)11-13/h5,13H,3-4H2,1-2H3,(H2,9,11).
What are the key properties of 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypropanimidamide?
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypropanimidamide has a molecular weight of 214.29 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypropanimidamide is sourced from PubChem (CID 76943340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).