3-(5-methyl-3-sulfanylidene-1H-pyrazol-2-yl)benzonitrile

C11H9N3S — CID 62410028

IUPAC3-(5-methyl-3-sulfanylidene-1H-pyrazol-2-yl)benzonitrile
SMILESCc1cc(=S)n(-c2cccc(C#N)c2)[nH]1
InChIInChI=1S/C11H9N3S/c1-8-5-11(15)14(13-8)10-4-2-3-9(6-10)7-12/h2-6,13H,1H3
InChIKeyIFIMAPJOFMQDIM-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.71
Rot. Bonds1

About 3-(5-methyl-3-sulfanylidene-1H-pyrazol-2-yl)benzonitrile

3-(5-methyl-3-sulfanylidene-1H-pyrazol-2-yl)benzonitrile (PubChem CID 62410028) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is 3-(5-methyl-3-sulfanylidene-1H-pyrazol-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-methyl-3-sulfanylidene-1H-pyrazol-2-yl)benzonitrile
PubChem CID62410028
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name3-(5-methyl-3-sulfanylidene-1H-pyrazol-2-yl)benzonitrile
SMILESCc1cc(=S)n(-c2cccc(C#N)c2)[nH]1
InChIInChI=1S/C11H9N3S/c1-8-5-11(15)14(13-8)10-4-2-3-9(6-10)7-12/h2-6,13H,1H3
InChIKeyIFIMAPJOFMQDIM-UHFFFAOYSA-N
XLogP2.71
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-(5-methyl-2-oxo-1H-imidazol-3-yl)benzonitrile
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3-(3-ethyl-5-oxo-1H-1,2,4-triazol-2-yl)benzonitrile
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3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile
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3-(1,5-dihydropyrazol-2-yl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-3-sulfanylidene-1H-pyrazol-2-yl)benzonitrile?
The IUPAC name of 3-(5-methyl-3-sulfanylidene-1H-pyrazol-2-yl)benzonitrile (CID 62410028) is 3-(5-methyl-3-sulfanylidene-1H-pyrazol-2-yl)benzonitrile.
What is the SMILES notation for 3-(5-methyl-3-sulfanylidene-1H-pyrazol-2-yl)benzonitrile?
The canonical SMILES for 3-(5-methyl-3-sulfanylidene-1H-pyrazol-2-yl)benzonitrile is Cc1cc(=S)n(-c2cccc(C#N)c2)[nH]1.
What is the InChIKey of 3-(5-methyl-3-sulfanylidene-1H-pyrazol-2-yl)benzonitrile?
The InChIKey is IFIMAPJOFMQDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c1-8-5-11(15)14(13-8)10-4-2-3-9(6-10)7-12/h2-6,13H,1H3.
What are the key properties of 3-(5-methyl-3-sulfanylidene-1H-pyrazol-2-yl)benzonitrile?
3-(5-methyl-3-sulfanylidene-1H-pyrazol-2-yl)benzonitrile has a molecular weight of 215.28 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-3-sulfanylidene-1H-pyrazol-2-yl)benzonitrile is sourced from PubChem (CID 62410028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).