4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

C9H10N2S — CID 684060

IUPAC4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=S)c(C#N)c(C)c1C
InChIInChI=1S/C9H10N2S/c1-5-6(2)8(4-10)9(12)11-7(5)3/h1-3H3,(H,11,12)
InChIKeyPLYXVRVYCQKRHS-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.54
Rot. Bonds

About 4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 684060) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID684060
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=S)c(C#N)c(C)c1C
InChIInChI=1S/C9H10N2S/c1-5-6(2)8(4-10)9(12)11-7(5)3/h1-3H3,(H,11,12)
InChIKeyPLYXVRVYCQKRHS-UHFFFAOYSA-N
XLogP2.54
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 684060) is 4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is Cc1[nH]c(=S)c(C#N)c(C)c1C.
What is the InChIKey of 4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is PLYXVRVYCQKRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-5-6(2)8(4-10)9(12)11-7(5)3/h1-3H3,(H,11,12).
What are the key properties of 4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 178.26 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 684060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).