2,6-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene

C16H12N2S2 — CID 134908390

IUPAC2,6-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESC1=NN(c2ccccc2)S2=C1C(c1ccccc1)=CS2
InChIInChI=1S/C16H12N2S2/c1-3-7-13(8-4-1)15-12-19-20-16(15)11-17-18(20)14-9-5-2-6-10-14/h1-12H
InChIKeyACHKMBXVCIYGKU-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.55
Rot. Bonds2

About 2,6-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene

2,6-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene (PubChem CID 134908390) has the molecular formula C16H12N2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 2,6-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene.

Molecular Properties

Compound Name2,6-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
PubChem CID134908390
Molecular FormulaC16H12N2S2
Molecular Weight296.42 g/mol
Exact Mass296.04
IUPAC Name2,6-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESC1=NN(c2ccccc2)S2=C1C(c1ccccc1)=CS2
InChIInChI=1S/C16H12N2S2/c1-3-7-13(8-4-1)15-12-19-20-16(15)11-17-18(20)14-9-5-2-6-10-14/h1-12H
InChIKeyACHKMBXVCIYGKU-UHFFFAOYSA-N
XLogP4.55
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2,6-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene with MolForge

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Related Compounds

AJ-797/37155021
CID 5203580
2,4,6-Triphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
CID 134908521
2-Phenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
CID 12366889
2,7-Diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
CID 134908906
3-Phenyl-4lambda4,5-dithia-2,3-diazatricyclo[5.3.1.04,11]undeca-1,4(11),6-triene
CID 12402522
2-Methyl-4,8-diphenyl-1lambda4-thia-2,3,7,8-tetrazabicyclo[3.3.0]octa-1(5),3,6-triene
CID 15169184
5-(4-ethylphenyl)-2-(4-octylphenyl)-5H-thiadiazole
CID 53678817
2-(4-hexylphenyl)-5-(4-octylphenyl)-5H-thiadiazole
CID 53805381
5-[4-(4-cyclohexylbutyl)phenyl]-2-(4-hexylphenyl)-5H-thiadiazole
CID 53808315
2-(4-ethylphenyl)-5-(4-octylphenyl)-5H-thiadiazole
CID 53810948
2-(4-nonylphenyl)-5-(4-propylphenyl)-5H-thiadiazole
CID 53813467
2,5-diphenyl-5H-thiadiazole
CID 53865261

Frequently Asked Questions

What is the IUPAC name of 2,6-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
The IUPAC name of 2,6-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene (CID 134908390) is 2,6-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene.
What is the SMILES notation for 2,6-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
The canonical SMILES for 2,6-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene is C1=NN(c2ccccc2)S2=C1C(c1ccccc1)=CS2.
What is the InChIKey of 2,6-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
The InChIKey is ACHKMBXVCIYGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S2/c1-3-7-13(8-4-1)15-12-19-20-16(15)11-17-18(20)14-9-5-2-6-10-14/h1-12H.
What are the key properties of 2,6-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
2,6-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene has a molecular weight of 296.42 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diphenyl-1λ4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene is sourced from PubChem (CID 134908390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).