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

C12H13N3OS — CID 2841074

IUPAC4,4-dimethyl-2-oxo-6-prop-2-enylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile
SMILESC=CCSC1=C(C#N)C(C)(C)C(C#N)C(=O)N1
InChIInChI=1S/C12H13N3OS/c1-4-5-17-11-9(7-14)12(2,3)8(6-13)10(16)15-11/h4,8H,1,5H2,2-3H3,(H,15,16)
InChIKeyMTCAWEXPGWORMN-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.94
Rot. Bonds3

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

4,4-dimethyl-2-oxo-6-prop-2-enylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile (PubChem CID 2841074) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 4,4-dimethyl-2-oxo-6-prop-2-enylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4,4-dimethyl-2-oxo-6-prop-2-enylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile
PubChem CID2841074
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name4,4-dimethyl-2-oxo-6-prop-2-enylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile
SMILESC=CCSC1=C(C#N)C(C)(C)C(C#N)C(=O)N1
InChIInChI=1S/C12H13N3OS/c1-4-5-17-11-9(7-14)12(2,3)8(6-13)10(16)15-11/h4,8H,1,5H2,2-3H3,(H,15,16)
InChIKeyMTCAWEXPGWORMN-UHFFFAOYSA-N
XLogP1.94
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-oxo-6-prop-2-enylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 4,4-dimethyl-2-oxo-6-prop-2-enylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile (CID 2841074) is 4,4-dimethyl-2-oxo-6-prop-2-enylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4,4-dimethyl-2-oxo-6-prop-2-enylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 4,4-dimethyl-2-oxo-6-prop-2-enylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile is C=CCSC1=C(C#N)C(C)(C)C(C#N)C(=O)N1.
What is the InChIKey of 4,4-dimethyl-2-oxo-6-prop-2-enylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is MTCAWEXPGWORMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-4-5-17-11-9(7-14)12(2,3)8(6-13)10(16)15-11/h4,8H,1,5H2,2-3H3,(H,15,16).
What are the key properties of 4,4-dimethyl-2-oxo-6-prop-2-enylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile?
4,4-dimethyl-2-oxo-6-prop-2-enylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 247.32 g/mol, XLogP of 1.94, 3 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-prop-2-enylsulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 2841074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).