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

C12H2N6S4 — CID 153332643

IUPAC2-[cyano(1,3-thiazol-2-ylsulfanyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
SMILESN#CC(Sc1nccs1)=C1Sc2nc(C#N)c(C#N)nc2S1
InChIInChI=1S/C12H2N6S4/c13-3-6-7(4-14)18-10-9(17-6)21-11(22-10)8(5-15)20-12-16-1-2-19-12/h1-2H
InChIKeyUPTDMRAJZAPQIF-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.36
Rot. Bonds2

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

2-[cyano(1,3-thiazol-2-ylsulfanyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile (PubChem CID 153332643) has the molecular formula C12H2N6S4 and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-[cyano(1,3-thiazol-2-ylsulfanyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile.

Molecular Properties

Compound Name2-[cyano(1,3-thiazol-2-ylsulfanyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
PubChem CID153332643
Molecular FormulaC12H2N6S4
Molecular Weight358.46 g/mol
Exact Mass357.92
IUPAC Name2-[cyano(1,3-thiazol-2-ylsulfanyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
SMILESN#CC(Sc1nccs1)=C1Sc2nc(C#N)c(C#N)nc2S1
InChIInChI=1S/C12H2N6S4/c13-3-6-7(4-14)18-10-9(17-6)21-11(22-10)8(5-15)20-12-16-1-2-19-12/h1-2H
InChIKeyUPTDMRAJZAPQIF-UHFFFAOYSA-N
XLogP3.36
TPSA110.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[cyano(1,3-thiazol-2-ylsulfanyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
The IUPAC name of 2-[cyano(1,3-thiazol-2-ylsulfanyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile (CID 153332643) is 2-[cyano(1,3-thiazol-2-ylsulfanyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile.
What is the SMILES notation for 2-[cyano(1,3-thiazol-2-ylsulfanyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
The canonical SMILES for 2-[cyano(1,3-thiazol-2-ylsulfanyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile is N#CC(Sc1nccs1)=C1Sc2nc(C#N)c(C#N)nc2S1.
What is the InChIKey of 2-[cyano(1,3-thiazol-2-ylsulfanyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
The InChIKey is UPTDMRAJZAPQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2N6S4/c13-3-6-7(4-14)18-10-9(17-6)21-11(22-10)8(5-15)20-12-16-1-2-19-12/h1-2H.
What are the key properties of 2-[cyano(1,3-thiazol-2-ylsulfanyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
2-[cyano(1,3-thiazol-2-ylsulfanyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile has a molecular weight of 358.46 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano(1,3-thiazol-2-ylsulfanyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile is sourced from PubChem (CID 153332643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).