[2,6-bis(dicyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] N,N-dimethylcarbamate

C20H12N6O4S4 — CID 25189958

IUPAC[2,6-bis(dicyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1c2c(c(OC(=O)N(C)C)c3c1SC(=C(C#N)C#N)S3)SC(=C(C#N)C#N)S2
InChIInChI=1S/C20H12N6O4S4/c1-25(2)19(27)29-11-13-15(33-17(31-13)9(5-21)6-22)12(30-20(28)26(3)4)16-14(11)32-18(34-16)10(7-23)8-24/h1-4H3
InChIKeyZPVKSOMLPKHOGB-UHFFFAOYSA-N
MW528.62 g/mol
LogP4.72
Rot. Bonds2

About [2,6-bis(dicyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] N,N-dimethylcarbamate

[2,6-bis(dicyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] N,N-dimethylcarbamate (PubChem CID 25189958) has the molecular formula C20H12N6O4S4 and a molecular weight of 528.62 g/mol. Its IUPAC name is [2,6-bis(dicyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2,6-bis(dicyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] N,N-dimethylcarbamate
PubChem CID25189958
Molecular FormulaC20H12N6O4S4
Molecular Weight528.62 g/mol
Exact Mass527.98
IUPAC Name[2,6-bis(dicyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1c2c(c(OC(=O)N(C)C)c3c1SC(=C(C#N)C#N)S3)SC(=C(C#N)C#N)S2
InChIInChI=1S/C20H12N6O4S4/c1-25(2)19(27)29-11-13-15(33-17(31-13)9(5-21)6-22)12(30-20(28)26(3)4)16-14(11)32-18(34-16)10(7-23)8-24/h1-4H3
InChIKeyZPVKSOMLPKHOGB-UHFFFAOYSA-N
XLogP4.72
TPSA154.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(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 [2,6-bis(dicyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] N,N-dimethylcarbamate?
The IUPAC name of [2,6-bis(dicyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] N,N-dimethylcarbamate (CID 25189958) is [2,6-bis(dicyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [2,6-bis(dicyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [2,6-bis(dicyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1c2c(c(OC(=O)N(C)C)c3c1SC(=C(C#N)C#N)S3)SC(=C(C#N)C#N)S2.
What is the InChIKey of [2,6-bis(dicyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] N,N-dimethylcarbamate?
The InChIKey is ZPVKSOMLPKHOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N6O4S4/c1-25(2)19(27)29-11-13-15(33-17(31-13)9(5-21)6-22)12(30-20(28)26(3)4)16-14(11)32-18(34-16)10(7-23)8-24/h1-4H3.
What are the key properties of [2,6-bis(dicyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] N,N-dimethylcarbamate?
[2,6-bis(dicyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] N,N-dimethylcarbamate has a molecular weight of 528.62 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(dicyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 25189958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).