4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

C8H8N2S — CID 676510

IUPAC4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(=S)[nH]1
InChIInChI=1S/C8H8N2S/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)
InChIKeyCZRHEROEPICLRO-UHFFFAOYSA-N
MW164.23 g/mol
LogP2.23
Rot. Bonds

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

4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 676510) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID676510
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(=S)[nH]1
InChIInChI=1S/C8H8N2S/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)
InChIKeyCZRHEROEPICLRO-UHFFFAOYSA-N
XLogP2.23
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 52.23
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

4-methyl-6-pyridin-4-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 14202772
4-methyl-6-(4-methylpiperazin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 143194340
ethyl 5-cyano-4-methyl-6-sulfanylidene-1H-pyridine-2-carboxylate
CID 825243
4,6-diamino-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 139087413
2,6-dimethyl-4-methylsulfanylbenzonitrile
CID 59208149
5,7-dimethyl-2,1,3-benzothiadiazole-4-carbonitrile
CID 11321416
(3-cyano-4,6-dimethyl-2-pyridinyl)cyanamide
CID 11008385
3-cyano-4-methyl-6-oxo-1H-pyridine-2-thiolate
CID 3667173
2-hydroxy-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
CID 159463245
4-(2-chlorophenyl)-6-(4-methylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 18524281
4-chloro-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 53337836
3,6-dimethylbenzene-1,2,4-tricarbonitrile
CID 12732461

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 676510) is 4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(=S)[nH]1.
What is the InChIKey of 4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is CZRHEROEPICLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11).
What are the key properties of 4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 164.23 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 676510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).