2,3-diphenyl-1,5-dihydro-1,2,4,5-tetrazine-6-thione

C14H12N4S — CID 71366448

IUPAC2,3-diphenyl-1,5-dihydro-1,2,4,5-tetrazine-6-thione
SMILESS=C1NN=C(c2ccccc2)N(c2ccccc2)N1
InChIInChI=1S/C14H12N4S/c19-14-16-15-13(11-7-3-1-4-8-11)18(17-14)12-9-5-2-6-10-12/h1-10H,(H2,16,17,19)
InChIKeyLYHBWCRYAUFVNP-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.25
Rot. Bonds2

About 2,3-diphenyl-1,5-dihydro-1,2,4,5-tetrazine-6-thione

2,3-diphenyl-1,5-dihydro-1,2,4,5-tetrazine-6-thione (PubChem CID 71366448) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 2,3-diphenyl-1,5-dihydro-1,2,4,5-tetrazine-6-thione.

Molecular Properties

Compound Name2,3-diphenyl-1,5-dihydro-1,2,4,5-tetrazine-6-thione
PubChem CID71366448
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name2,3-diphenyl-1,5-dihydro-1,2,4,5-tetrazine-6-thione
SMILESS=C1NN=C(c2ccccc2)N(c2ccccc2)N1
InChIInChI=1S/C14H12N4S/c19-14-16-15-13(11-7-3-1-4-8-11)18(17-14)12-9-5-2-6-10-12/h1-10H,(H2,16,17,19)
InChIKeyLYHBWCRYAUFVNP-UHFFFAOYSA-N
XLogP2.25
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,3-diphenyl-1,5-dihydro-1,2,4,5-tetrazine-6-thione?
The IUPAC name of 2,3-diphenyl-1,5-dihydro-1,2,4,5-tetrazine-6-thione (CID 71366448) is 2,3-diphenyl-1,5-dihydro-1,2,4,5-tetrazine-6-thione.
What is the SMILES notation for 2,3-diphenyl-1,5-dihydro-1,2,4,5-tetrazine-6-thione?
The canonical SMILES for 2,3-diphenyl-1,5-dihydro-1,2,4,5-tetrazine-6-thione is S=C1NN=C(c2ccccc2)N(c2ccccc2)N1.
What is the InChIKey of 2,3-diphenyl-1,5-dihydro-1,2,4,5-tetrazine-6-thione?
The InChIKey is LYHBWCRYAUFVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c19-14-16-15-13(11-7-3-1-4-8-11)18(17-14)12-9-5-2-6-10-12/h1-10H,(H2,16,17,19).
What are the key properties of 2,3-diphenyl-1,5-dihydro-1,2,4,5-tetrazine-6-thione?
2,3-diphenyl-1,5-dihydro-1,2,4,5-tetrazine-6-thione has a molecular weight of 268.35 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenyl-1,5-dihydro-1,2,4,5-tetrazine-6-thione is sourced from PubChem (CID 71366448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).