1,4-dimethyl-5-(methylidene-λ4-sulfanylidene)-2,6-dioxopyridine-3-carbonitrile

C9H8N2O2S — CID 91105305

IUPAC1,4-dimethyl-5-(methylidene-λ4-sulfanylidene)-2,6-dioxopyridine-3-carbonitrile
SMILESC=S=C1C(=O)N(C)C(=O)C(C#N)=C1C
InChIInChI=1S/C9H8N2O2S/c1-5-6(4-10)8(12)11(2)9(13)7(5)14-3/h3H2,1-2H3
InChIKeyCHZXCBIYYKKCIC-UHFFFAOYSA-N
MW208.24 g/mol
LogP0.16
Rot. Bonds

About 1,4-dimethyl-5-(methylidene-λ4-sulfanylidene)-2,6-dioxopyridine-3-carbonitrile

1,4-dimethyl-5-(methylidene-λ4-sulfanylidene)-2,6-dioxopyridine-3-carbonitrile (PubChem CID 91105305) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 1,4-dimethyl-5-(methylidene-λ4-sulfanylidene)-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1,4-dimethyl-5-(methylidene-λ4-sulfanylidene)-2,6-dioxopyridine-3-carbonitrile
PubChem CID91105305
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name1,4-dimethyl-5-(methylidene-λ4-sulfanylidene)-2,6-dioxopyridine-3-carbonitrile
SMILESC=S=C1C(=O)N(C)C(=O)C(C#N)=C1C
InChIInChI=1S/C9H8N2O2S/c1-5-6(4-10)8(12)11(2)9(13)7(5)14-3/h3H2,1-2H3
InChIKeyCHZXCBIYYKKCIC-UHFFFAOYSA-N
XLogP0.16
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
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-2,6-dioxo-5-sulfanylidenepyridine-3-carbonitrile
CID 90877373
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-5-(methylidene-λ4-sulfanylidene)-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 1,4-dimethyl-5-(methylidene-λ4-sulfanylidene)-2,6-dioxopyridine-3-carbonitrile (CID 91105305) is 1,4-dimethyl-5-(methylidene-λ4-sulfanylidene)-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 1,4-dimethyl-5-(methylidene-λ4-sulfanylidene)-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 1,4-dimethyl-5-(methylidene-λ4-sulfanylidene)-2,6-dioxopyridine-3-carbonitrile is C=S=C1C(=O)N(C)C(=O)C(C#N)=C1C.
What is the InChIKey of 1,4-dimethyl-5-(methylidene-λ4-sulfanylidene)-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is CHZXCBIYYKKCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-5-6(4-10)8(12)11(2)9(13)7(5)14-3/h3H2,1-2H3.
What are the key properties of 1,4-dimethyl-5-(methylidene-λ4-sulfanylidene)-2,6-dioxopyridine-3-carbonitrile?
1,4-dimethyl-5-(methylidene-λ4-sulfanylidene)-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 208.24 g/mol, XLogP of 0.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-(methylidene-λ4-sulfanylidene)-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 91105305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).