2,5-dimethyl-1-phenylpyrazole-3-thione

C11H12N2S — CID 23424246

IUPAC2,5-dimethyl-1-phenylpyrazole-3-thione
SMILESCc1cc(=S)n(C)n1-c1ccccc1
InChIInChI=1S/C11H12N2S/c1-9-8-11(14)12(2)13(9)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyFXJSXNAIOUCSPT-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.85
Rot. Bonds1

About 2,5-dimethyl-1-phenylpyrazole-3-thione

2,5-dimethyl-1-phenylpyrazole-3-thione (PubChem CID 23424246) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 2,5-dimethyl-1-phenylpyrazole-3-thione.

Molecular Properties

Compound Name2,5-dimethyl-1-phenylpyrazole-3-thione
PubChem CID23424246
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name2,5-dimethyl-1-phenylpyrazole-3-thione
SMILESCc1cc(=S)n(C)n1-c1ccccc1
InChIInChI=1S/C11H12N2S/c1-9-8-11(14)12(2)13(9)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyFXJSXNAIOUCSPT-UHFFFAOYSA-N
XLogP2.85
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,5-dimethyl-1-phenylpyrazole-3-thione?
The IUPAC name of 2,5-dimethyl-1-phenylpyrazole-3-thione (CID 23424246) is 2,5-dimethyl-1-phenylpyrazole-3-thione.
What is the SMILES notation for 2,5-dimethyl-1-phenylpyrazole-3-thione?
The canonical SMILES for 2,5-dimethyl-1-phenylpyrazole-3-thione is Cc1cc(=S)n(C)n1-c1ccccc1.
What is the InChIKey of 2,5-dimethyl-1-phenylpyrazole-3-thione?
The InChIKey is FXJSXNAIOUCSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c1-9-8-11(14)12(2)13(9)10-6-4-3-5-7-10/h3-8H,1-2H3.
What are the key properties of 2,5-dimethyl-1-phenylpyrazole-3-thione?
2,5-dimethyl-1-phenylpyrazole-3-thione has a molecular weight of 204.30 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-phenylpyrazole-3-thione is sourced from PubChem (CID 23424246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).