2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-N,N-dimethylacetamide

C12H6N6OS2 — CID 139370740

IUPAC2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-N,N-dimethylacetamide
SMILESCN(C)C(=O)C(C#N)=C1Sc2nc(C#N)c(C#N)nc2S1
InChIInChI=1S/C12H6N6OS2/c1-18(2)11(19)6(3-13)12-20-9-10(21-12)17-8(5-15)7(4-14)16-9/h1-2H3
InChIKeyTVWMUACKHIUHAZ-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.24
Rot. Bonds1

About 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-N,N-dimethylacetamide

2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-N,N-dimethylacetamide (PubChem CID 139370740) has the molecular formula C12H6N6OS2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-N,N-dimethylacetamide
PubChem CID139370740
Molecular FormulaC12H6N6OS2
Molecular Weight314.36 g/mol
Exact Mass314.00
IUPAC Name2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-N,N-dimethylacetamide
SMILESCN(C)C(=O)C(C#N)=C1Sc2nc(C#N)c(C#N)nc2S1
InChIInChI=1S/C12H6N6OS2/c1-18(2)11(19)6(3-13)12-20-9-10(21-12)17-8(5-15)7(4-14)16-9/h1-2H3
InChIKeyTVWMUACKHIUHAZ-UHFFFAOYSA-N
XLogP1.24
TPSA117.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-N,N-dimethylacetamide?
The IUPAC name of 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-N,N-dimethylacetamide (CID 139370740) is 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-N,N-dimethylacetamide.
What is the SMILES notation for 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-N,N-dimethylacetamide?
The canonical SMILES for 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-N,N-dimethylacetamide is CN(C)C(=O)C(C#N)=C1Sc2nc(C#N)c(C#N)nc2S1.
What is the InChIKey of 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-N,N-dimethylacetamide?
The InChIKey is TVWMUACKHIUHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N6OS2/c1-18(2)11(19)6(3-13)12-20-9-10(21-12)17-8(5-15)7(4-14)16-9/h1-2H3.
What are the key properties of 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-N,N-dimethylacetamide?
2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-N,N-dimethylacetamide has a molecular weight of 314.36 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(5,6-dicyano-[1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-N,N-dimethylacetamide is sourced from PubChem (CID 139370740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).