1,4-dimethyl-2,6-dioxo-5-sulfanylidenepyridine-3-carbonitrile

C8H6N2O2S — CID 90877373

IUPAC1,4-dimethyl-2,6-dioxo-5-sulfanylidenepyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C)C(=O)C1=S
InChIInChI=1S/C8H6N2O2S/c1-4-5(3-9)7(11)10(2)8(12)6(4)13/h1-2H3
InChIKeyOPQWTLURHOKJBQ-UHFFFAOYSA-N
MW194.21 g/mol
LogP0.19
Rot. Bonds

About 1,4-dimethyl-2,6-dioxo-5-sulfanylidenepyridine-3-carbonitrile

1,4-dimethyl-2,6-dioxo-5-sulfanylidenepyridine-3-carbonitrile (PubChem CID 90877373) has the molecular formula C8H6N2O2S and a molecular weight of 194.21 g/mol. Its IUPAC name is 1,4-dimethyl-2,6-dioxo-5-sulfanylidenepyridine-3-carbonitrile.

Molecular Properties

Compound Name1,4-dimethyl-2,6-dioxo-5-sulfanylidenepyridine-3-carbonitrile
PubChem CID90877373
Molecular FormulaC8H6N2O2S
Molecular Weight194.21 g/mol
Exact Mass194.01
IUPAC Name1,4-dimethyl-2,6-dioxo-5-sulfanylidenepyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C)C(=O)C1=S
InChIInChI=1S/C8H6N2O2S/c1-4-5(3-9)7(11)10(2)8(12)6(4)13/h1-2H3
InChIKeyOPQWTLURHOKJBQ-UHFFFAOYSA-N
XLogP0.19
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,2-Dihydro-6-hydroxy-1,4-dimethyl-2-oxonicotinonitrile
CID 15332744
1-methyl-2,6-dioxo-4-(trifluoromethyl)-3H-pyridine-5-carbonitrile
CID 54461668
sodium 1,4-dimethyl-2,6-dioxo-3H-pyridin-3-ide-5-carbonitrile
CID 91980030
4-methyl-1-(2-methylpropyl)-2,6-dioxo-3H-pyridine-5-carbonitrile
CID 50885397
1-butyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile
CID 68823254
1-Ethyl-1,2,5,6-tetrahydro-4-methyl-2,6-dioxo-3-pyridinecarbonitrile
CID 86177033
1,4-Dimethyl-5-(methylidene-lambda4-sulfanylidene)-2,6-dioxopyridine-3-carbonitrile
CID 91105305
4-methyl-2,6-dioxo-1-propyl-3H-pyridine-5-carbonitrile
CID 45920284
1-[3-(Dimethylamino)propyl]-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile
CID 137917461
1-ethyl-3,4-dimethyl-2,6-dioxo-3H-pyridine-5-carbonitrile
CID 144909396

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2,6-dioxo-5-sulfanylidenepyridine-3-carbonitrile?
The IUPAC name of 1,4-dimethyl-2,6-dioxo-5-sulfanylidenepyridine-3-carbonitrile (CID 90877373) is 1,4-dimethyl-2,6-dioxo-5-sulfanylidenepyridine-3-carbonitrile.
What is the SMILES notation for 1,4-dimethyl-2,6-dioxo-5-sulfanylidenepyridine-3-carbonitrile?
The canonical SMILES for 1,4-dimethyl-2,6-dioxo-5-sulfanylidenepyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C)C(=O)C1=S.
What is the InChIKey of 1,4-dimethyl-2,6-dioxo-5-sulfanylidenepyridine-3-carbonitrile?
The InChIKey is OPQWTLURHOKJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S/c1-4-5(3-9)7(11)10(2)8(12)6(4)13/h1-2H3.
What are the key properties of 1,4-dimethyl-2,6-dioxo-5-sulfanylidenepyridine-3-carbonitrile?
1,4-dimethyl-2,6-dioxo-5-sulfanylidenepyridine-3-carbonitrile has a molecular weight of 194.21 g/mol, XLogP of 0.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2,6-dioxo-5-sulfanylidenepyridine-3-carbonitrile is sourced from PubChem (CID 90877373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).