2-methyl-4,8-diphenyl-1lambda4-thia-2,3,7,8-tetrazabicyclo[3.3.0]octa-1(5),3,6-triene

C16H14N4S — CID 15169184

IUPAC2-methyl-4,8-diphenyl-1lambda4-thia-2,3,7,8-tetrazabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESCN1N=C(c2ccccc2)C2=S1N(c1ccccc1)N=C2
InChIInChI=1S/C16H14N4S/c1-19-18-16(13-8-4-2-5-9-13)15-12-17-20(21(15)19)14-10-6-3-7-11-14/h2-12H,1H3
InChIKeyFPZHGDKKAZGGPD-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.11
Rot. Bonds2

About 2-methyl-4,8-diphenyl-1lambda4-thia-2,3,7,8-tetrazabicyclo[3.3.0]octa-1(5),3,6-triene

2-methyl-4,8-diphenyl-1lambda4-thia-2,3,7,8-tetrazabicyclo[3.3.0]octa-1(5),3,6-triene (PubChem CID 15169184) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-methyl-4,8-diphenyl-1lambda4-thia-2,3,7,8-tetrazabicyclo[3.3.0]octa-1(5),3,6-triene.

Molecular Properties

Compound Name2-methyl-4,8-diphenyl-1lambda4-thia-2,3,7,8-tetrazabicyclo[3.3.0]octa-1(5),3,6-triene
PubChem CID15169184
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name2-methyl-4,8-diphenyl-1lambda4-thia-2,3,7,8-tetrazabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESCN1N=C(c2ccccc2)C2=S1N(c1ccccc1)N=C2
InChIInChI=1S/C16H14N4S/c1-19-18-16(13-8-4-2-5-9-13)15-12-17-20(21(15)19)14-10-6-3-7-11-14/h2-12H,1H3
InChIKeyFPZHGDKKAZGGPD-UHFFFAOYSA-N
XLogP3.11
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
3,6-diphenyl-2H-tetrazine
CID 23618652
3,5-Diphenyltetrazine
CID 129651823
1-Benzal-2,4-diphenyl-tetrazen
CID 129729302
2,6-Diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
CID 134908390
2,7-Diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
CID 134908906
3,4-Diisopropyl-1,6-diphenyl-1,6-dihydro-7lambda~4~-[1,2,3]thiadiazolo[5,1-e][1,2,3]thiadiazole
CID 12402537
2-Methyl-1,5-diphenyl-3,4-dihydropyrazol-1-ium
CID 21723693
N-[(E)-benzylideneamino]-N-chloroaniline
CID 15025946
2,5-diphenyl-5H-thiadiazole
CID 53865261
2-(4-hexylphenyl)-5-(4-propylphenyl)-5H-thiadiazole
CID 54441279

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,8-diphenyl-1lambda4-thia-2,3,7,8-tetrazabicyclo[3.3.0]octa-1(5),3,6-triene?
The IUPAC name of 2-methyl-4,8-diphenyl-1lambda4-thia-2,3,7,8-tetrazabicyclo[3.3.0]octa-1(5),3,6-triene (CID 15169184) is 2-methyl-4,8-diphenyl-1lambda4-thia-2,3,7,8-tetrazabicyclo[3.3.0]octa-1(5),3,6-triene.
What is the SMILES notation for 2-methyl-4,8-diphenyl-1lambda4-thia-2,3,7,8-tetrazabicyclo[3.3.0]octa-1(5),3,6-triene?
The canonical SMILES for 2-methyl-4,8-diphenyl-1lambda4-thia-2,3,7,8-tetrazabicyclo[3.3.0]octa-1(5),3,6-triene is CN1N=C(c2ccccc2)C2=S1N(c1ccccc1)N=C2.
What is the InChIKey of 2-methyl-4,8-diphenyl-1lambda4-thia-2,3,7,8-tetrazabicyclo[3.3.0]octa-1(5),3,6-triene?
The InChIKey is FPZHGDKKAZGGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c1-19-18-16(13-8-4-2-5-9-13)15-12-17-20(21(15)19)14-10-6-3-7-11-14/h2-12H,1H3.
What are the key properties of 2-methyl-4,8-diphenyl-1lambda4-thia-2,3,7,8-tetrazabicyclo[3.3.0]octa-1(5),3,6-triene?
2-methyl-4,8-diphenyl-1lambda4-thia-2,3,7,8-tetrazabicyclo[3.3.0]octa-1(5),3,6-triene has a molecular weight of 294.38 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,8-diphenyl-1lambda4-thia-2,3,7,8-tetrazabicyclo[3.3.0]octa-1(5),3,6-triene is sourced from PubChem (CID 15169184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).