6-propan-2-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile

C9H10N2S — CID 23238728

IUPAC6-propan-2-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCC(C)c1ccc(C#N)c(=S)[nH]1
InChIInChI=1S/C9H10N2S/c1-6(2)8-4-3-7(5-10)9(12)11-8/h3-4,6H,1-2H3,(H,11,12)
InChIKeyAPIVRLMIADQBLL-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.74
Rot. Bonds1

About 6-propan-2-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile

6-propan-2-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 23238728) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 6-propan-2-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-propan-2-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID23238728
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name6-propan-2-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCC(C)c1ccc(C#N)c(=S)[nH]1
InChIInChI=1S/C9H10N2S/c1-6(2)8-4-3-7(5-10)9(12)11-8/h3-4,6H,1-2H3,(H,11,12)
InChIKeyAPIVRLMIADQBLL-UHFFFAOYSA-N
XLogP2.74
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Mercapto-4,6-dimethylnicotinonitrile
CID 676510
6-Methyl-2-sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 698569
5-Allyl-4,6-dimethyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile
CID 657927
5-ethyl-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 658169
2-Mercapto-4,5,6-trimethylnicotinonitrile
CID 684060
AG-205/33127025
CID 1415468
2-Mercapto-3-cyano-6-methyl pyridine
CID 723203
6-Methyl-3-cyano-5-ethylpyridine-2(1h)-thione
CID 5182045
6-Ethyl-2-mercapto-5-methyl-nicotinonitrile
CID 819711
4,6-Bis(difluoromethyl)-2-sulfanylpyridine-3-carbonitrile
CID 19576817
6-Propyl-3-cyanopyridine-2(1h)-thione
CID 814464
6-(Tert-butyl)-2-sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 1414478

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-propan-2-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 23238728) is 6-propan-2-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-propan-2-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-propan-2-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile is CC(C)c1ccc(C#N)c(=S)[nH]1.
What is the InChIKey of 6-propan-2-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is APIVRLMIADQBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-6(2)8-4-3-7(5-10)9(12)11-8/h3-4,6H,1-2H3,(H,11,12).
What are the key properties of 6-propan-2-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
6-propan-2-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 178.26 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 23238728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).