2-[cyano-(3-fluorophenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile

C15H4FN5S2 — CID 153332666

IUPAC2-[cyano-(3-fluorophenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
SMILESN#CC(=C1Sc2nc(C#N)c(C#N)nc2S1)c1cccc(F)c1
InChIInChI=1S/C15H4FN5S2/c16-9-3-1-2-8(4-9)10(5-17)15-22-13-14(23-15)21-12(7-19)11(6-18)20-13/h1-4H
InChIKeyQBCJYVPGWQUOCK-UHFFFAOYSA-N
MW337.36 g/mol
LogP3.45
Rot. Bonds1

About 2-[cyano-(3-fluorophenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile

2-[cyano-(3-fluorophenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile (PubChem CID 153332666) has the molecular formula C15H4FN5S2 and a molecular weight of 337.36 g/mol. Its IUPAC name is 2-[cyano-(3-fluorophenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile.

Molecular Properties

Compound Name2-[cyano-(3-fluorophenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
PubChem CID153332666
Molecular FormulaC15H4FN5S2
Molecular Weight337.36 g/mol
Exact Mass336.99
IUPAC Name2-[cyano-(3-fluorophenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
SMILESN#CC(=C1Sc2nc(C#N)c(C#N)nc2S1)c1cccc(F)c1
InChIInChI=1S/C15H4FN5S2/c16-9-3-1-2-8(4-9)10(5-17)15-22-13-14(23-15)21-12(7-19)11(6-18)20-13/h1-4H
InChIKeyQBCJYVPGWQUOCK-UHFFFAOYSA-N
XLogP3.45
TPSA97.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyano-(3-fluorophenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
The IUPAC name of 2-[cyano-(3-fluorophenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile (CID 153332666) is 2-[cyano-(3-fluorophenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile.
What is the SMILES notation for 2-[cyano-(3-fluorophenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
The canonical SMILES for 2-[cyano-(3-fluorophenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile is N#CC(=C1Sc2nc(C#N)c(C#N)nc2S1)c1cccc(F)c1.
What is the InChIKey of 2-[cyano-(3-fluorophenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
The InChIKey is QBCJYVPGWQUOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H4FN5S2/c16-9-3-1-2-8(4-9)10(5-17)15-22-13-14(23-15)21-12(7-19)11(6-18)20-13/h1-4H.
What are the key properties of 2-[cyano-(3-fluorophenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
2-[cyano-(3-fluorophenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile has a molecular weight of 337.36 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano-(3-fluorophenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile is sourced from PubChem (CID 153332666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).