6-(2,4-diphenyl-3-sulfanylidene-1H-1,2,4,5-tetrazin-6-yl)-2,4-diphenyl-1H-1,2,4,5-tetrazine-3-thione

C28H22N8S2 — CID 162273973

IUPAC6-(2,4-diphenyl-3-sulfanylidene-1H-1,2,4,5-tetrazin-6-yl)-2,4-diphenyl-1H-1,2,4,5-tetrazine-3-thione
SMILESS=C1N(c2ccccc2)N=C(C2=NN(c3ccccc3)C(=S)N(c3ccccc3)N2)NN1c1ccccc1
InChIInChI=1S/C28H22N8S2/c37-27-33(21-13-5-1-6-14-21)29-25(30-34(27)22-15-7-2-8-16-22)26-31-35(23-17-9-3-10-18-23)28(38)36(32-26)24-19-11-4-12-20-24/h1-20H,(H,29,30)(H,31,32)
InChIKeyCVFOZOHOQBBWGB-UHFFFAOYSA-N
MW534.67 g/mol
LogP5.25
Rot. Bonds5

About 6-(2,4-diphenyl-3-sulfanylidene-1H-1,2,4,5-tetrazin-6-yl)-2,4-diphenyl-1H-1,2,4,5-tetrazine-3-thione

6-(2,4-diphenyl-3-sulfanylidene-1H-1,2,4,5-tetrazin-6-yl)-2,4-diphenyl-1H-1,2,4,5-tetrazine-3-thione (PubChem CID 162273973) has the molecular formula C28H22N8S2 and a molecular weight of 534.67 g/mol. Its IUPAC name is 6-(2,4-diphenyl-3-sulfanylidene-1H-1,2,4,5-tetrazin-6-yl)-2,4-diphenyl-1H-1,2,4,5-tetrazine-3-thione.

Molecular Properties

Compound Name6-(2,4-diphenyl-3-sulfanylidene-1H-1,2,4,5-tetrazin-6-yl)-2,4-diphenyl-1H-1,2,4,5-tetrazine-3-thione
PubChem CID162273973
Molecular FormulaC28H22N8S2
Molecular Weight534.67 g/mol
Exact Mass534.14
IUPAC Name6-(2,4-diphenyl-3-sulfanylidene-1H-1,2,4,5-tetrazin-6-yl)-2,4-diphenyl-1H-1,2,4,5-tetrazine-3-thione
SMILESS=C1N(c2ccccc2)N=C(C2=NN(c3ccccc3)C(=S)N(c3ccccc3)N2)NN1c1ccccc1
InChIInChI=1S/C28H22N8S2/c37-27-33(21-13-5-1-6-14-21)29-25(30-34(27)22-15-7-2-8-16-22)26-31-35(23-17-9-3-10-18-23)28(38)36(32-26)24-19-11-4-12-20-24/h1-20H,(H,29,30)(H,31,32)
InChIKeyCVFOZOHOQBBWGB-UHFFFAOYSA-N
XLogP5.25
TPSA61.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-diphenyl-3-sulfanylidene-1H-1,2,4,5-tetrazin-6-yl)-2,4-diphenyl-1H-1,2,4,5-tetrazine-3-thione?
The IUPAC name of 6-(2,4-diphenyl-3-sulfanylidene-1H-1,2,4,5-tetrazin-6-yl)-2,4-diphenyl-1H-1,2,4,5-tetrazine-3-thione (CID 162273973) is 6-(2,4-diphenyl-3-sulfanylidene-1H-1,2,4,5-tetrazin-6-yl)-2,4-diphenyl-1H-1,2,4,5-tetrazine-3-thione.
What is the SMILES notation for 6-(2,4-diphenyl-3-sulfanylidene-1H-1,2,4,5-tetrazin-6-yl)-2,4-diphenyl-1H-1,2,4,5-tetrazine-3-thione?
The canonical SMILES for 6-(2,4-diphenyl-3-sulfanylidene-1H-1,2,4,5-tetrazin-6-yl)-2,4-diphenyl-1H-1,2,4,5-tetrazine-3-thione is S=C1N(c2ccccc2)N=C(C2=NN(c3ccccc3)C(=S)N(c3ccccc3)N2)NN1c1ccccc1.
What is the InChIKey of 6-(2,4-diphenyl-3-sulfanylidene-1H-1,2,4,5-tetrazin-6-yl)-2,4-diphenyl-1H-1,2,4,5-tetrazine-3-thione?
The InChIKey is CVFOZOHOQBBWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N8S2/c37-27-33(21-13-5-1-6-14-21)29-25(30-34(27)22-15-7-2-8-16-22)26-31-35(23-17-9-3-10-18-23)28(38)36(32-26)24-19-11-4-12-20-24/h1-20H,(H,29,30)(H,31,32).
What are the key properties of 6-(2,4-diphenyl-3-sulfanylidene-1H-1,2,4,5-tetrazin-6-yl)-2,4-diphenyl-1H-1,2,4,5-tetrazine-3-thione?
6-(2,4-diphenyl-3-sulfanylidene-1H-1,2,4,5-tetrazin-6-yl)-2,4-diphenyl-1H-1,2,4,5-tetrazine-3-thione has a molecular weight of 534.67 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-diphenyl-3-sulfanylidene-1H-1,2,4,5-tetrazin-6-yl)-2,4-diphenyl-1H-1,2,4,5-tetrazine-3-thione is sourced from PubChem (CID 162273973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).