4,4-dimethyl-6-(2-methylprop-2-enylsulfanyl)-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile

C13H15N3OS — CID 4686776

IUPAC4,4-dimethyl-6-(2-methylprop-2-enylsulfanyl)-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile
SMILESC=C(C)CSC1=C(C#N)C(C)(C)C(C#N)C(=O)N1
InChIInChI=1S/C13H15N3OS/c1-8(2)7-18-12-10(6-15)13(3,4)9(5-14)11(17)16-12/h9H,1,7H2,2-4H3,(H,16,17)
InChIKeyHEJCRJINNMDJJI-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.33
Rot. Bonds3

About 4,4-dimethyl-6-(2-methylprop-2-enylsulfanyl)-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile

4,4-dimethyl-6-(2-methylprop-2-enylsulfanyl)-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile (PubChem CID 4686776) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 4,4-dimethyl-6-(2-methylprop-2-enylsulfanyl)-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4,4-dimethyl-6-(2-methylprop-2-enylsulfanyl)-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile
PubChem CID4686776
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name4,4-dimethyl-6-(2-methylprop-2-enylsulfanyl)-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile
SMILESC=C(C)CSC1=C(C#N)C(C)(C)C(C#N)C(=O)N1
InChIInChI=1S/C13H15N3OS/c1-8(2)7-18-12-10(6-15)13(3,4)9(5-14)11(17)16-12/h9H,1,7H2,2-4H3,(H,16,17)
InChIKeyHEJCRJINNMDJJI-UHFFFAOYSA-N
XLogP2.33
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-Oxo-2-(propylsulfanyl)-3-azaspiro[5.5]undec-1-ene-1,5-dicarbonitrile
CID 534510
4-Methyl-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 659195
4,4-Dimethyl-2-oxo-6-(pentylthio)-1,2,3,4-tetrahydropyridine-3,5-dicarbonitrile
CID 606107
7-Oxo-9-prop-2-enylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
CID 2833672
1,2,3,4-Tetrahydro-4,4-dimethyl-2-oxo-6-(2-propen-1-ylthio)-3,5-pyridinedicarbonitrile
CID 2841074
2-(3,5-Dicyano-4,4-dimethyl-6-oxo-2-1,4,5-trihydropyridylthio)acetamide
CID 4439477
4,4-Dimethyl-2-oxo-6-sulfanyl-1,2,3,4-tetrahydropyridine-3,5-dicarbonitrile
CID 2849256
7-(Hexylsulfanyl)-9-oxo-8-azaspiro[4.5]dec-6-ene-6,10-dicarbonitrile
CID 3113889
2-((2-Methylallyl)thio)-4-oxo-3-azaspiro[5.5]undec-1-ene-1,5-dicarbonitrile
CID 3130939
3,5-Dicyano-6-ethylthio-4,4-dimethyl-1,2,3,4-tetrahydropyridin-2-one
CID 3130940
6-ethylsulfanyl-4-methyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
CID 4394704
6-(2,3-Dibromopropylsulfanyl)-4,4-dimethyl-2-oxo-1,2,3,4-tetrahydropyridine-3,5-dicarbonitrile
CID 129747860

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-(2-methylprop-2-enylsulfanyl)-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 4,4-dimethyl-6-(2-methylprop-2-enylsulfanyl)-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile (CID 4686776) is 4,4-dimethyl-6-(2-methylprop-2-enylsulfanyl)-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4,4-dimethyl-6-(2-methylprop-2-enylsulfanyl)-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 4,4-dimethyl-6-(2-methylprop-2-enylsulfanyl)-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile is C=C(C)CSC1=C(C#N)C(C)(C)C(C#N)C(=O)N1.
What is the InChIKey of 4,4-dimethyl-6-(2-methylprop-2-enylsulfanyl)-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is HEJCRJINNMDJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-8(2)7-18-12-10(6-15)13(3,4)9(5-14)11(17)16-12/h9H,1,7H2,2-4H3,(H,16,17).
What are the key properties of 4,4-dimethyl-6-(2-methylprop-2-enylsulfanyl)-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile?
4,4-dimethyl-6-(2-methylprop-2-enylsulfanyl)-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 261.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-(2-methylprop-2-enylsulfanyl)-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 4686776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).