4,4-dimethyl-2-oxo-6-pentylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile

C14H19N3OS — CID 606107

IUPAC4,4-dimethyl-2-oxo-6-pentylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile
SMILESCCCCCSC1=C(C#N)C(C)(C)C(C#N)C(=O)N1
InChIInChI=1S/C14H19N3OS/c1-4-5-6-7-19-13-11(9-16)14(2,3)10(8-15)12(18)17-13/h10H,4-7H2,1-3H3,(H,17,18)
InChIKeyAZKASOGCWJDADQ-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.94
Rot. Bonds5

About 4,4-dimethyl-2-oxo-6-pentylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile

4,4-dimethyl-2-oxo-6-pentylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile (PubChem CID 606107) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 4,4-dimethyl-2-oxo-6-pentylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4,4-dimethyl-2-oxo-6-pentylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile
PubChem CID606107
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name4,4-dimethyl-2-oxo-6-pentylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile
SMILESCCCCCSC1=C(C#N)C(C)(C)C(C#N)C(=O)N1
InChIInChI=1S/C14H19N3OS/c1-4-5-6-7-19-13-11(9-16)14(2,3)10(8-15)12(18)17-13/h10H,4-7H2,1-3H3,(H,17,18)
InChIKeyAZKASOGCWJDADQ-UHFFFAOYSA-N
XLogP2.94
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-oxo-6-pentylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 4,4-dimethyl-2-oxo-6-pentylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile (CID 606107) is 4,4-dimethyl-2-oxo-6-pentylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4,4-dimethyl-2-oxo-6-pentylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 4,4-dimethyl-2-oxo-6-pentylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile is CCCCCSC1=C(C#N)C(C)(C)C(C#N)C(=O)N1.
What is the InChIKey of 4,4-dimethyl-2-oxo-6-pentylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is AZKASOGCWJDADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-4-5-6-7-19-13-11(9-16)14(2,3)10(8-15)12(18)17-13/h10H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 4,4-dimethyl-2-oxo-6-pentylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile?
4,4-dimethyl-2-oxo-6-pentylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 277.39 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-oxo-6-pentylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 606107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).