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

C17H14N2S2 — CID 5203580

IUPAC4-methyl-2,7-diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESCC1=NN(c2ccccc2)S2=C1C=C(c1ccccc1)S2
InChIInChI=1S/C17H14N2S2/c1-13-17-12-16(14-8-4-2-5-9-14)20-21(17)19(18-13)15-10-6-3-7-11-15/h2-12H,1H3
InChIKeyYGUXUVUWLPDPDS-UHFFFAOYSA-N
MW310.45 g/mol
LogP4.94
Rot. Bonds2

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

4-methyl-2,7-diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene (PubChem CID 5203580) has the molecular formula C17H14N2S2 and a molecular weight of 310.45 g/mol. Its IUPAC name is 4-methyl-2,7-diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene.

Molecular Properties

Compound Name4-methyl-2,7-diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
PubChem CID5203580
Molecular FormulaC17H14N2S2
Molecular Weight310.45 g/mol
Exact Mass310.06
IUPAC Name4-methyl-2,7-diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESCC1=NN(c2ccccc2)S2=C1C=C(c1ccccc1)S2
InChIInChI=1S/C17H14N2S2/c1-13-17-12-16(14-8-4-2-5-9-14)20-21(17)19(18-13)15-10-6-3-7-11-15/h2-12H,1H3
InChIKeyYGUXUVUWLPDPDS-UHFFFAOYSA-N
XLogP4.94
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 54.94
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,7-diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
The IUPAC name of 4-methyl-2,7-diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene (CID 5203580) is 4-methyl-2,7-diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene.
What is the SMILES notation for 4-methyl-2,7-diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
The canonical SMILES for 4-methyl-2,7-diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene is CC1=NN(c2ccccc2)S2=C1C=C(c1ccccc1)S2.
What is the InChIKey of 4-methyl-2,7-diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
The InChIKey is YGUXUVUWLPDPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2S2/c1-13-17-12-16(14-8-4-2-5-9-14)20-21(17)19(18-13)15-10-6-3-7-11-15/h2-12H,1H3.
What are the key properties of 4-methyl-2,7-diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
4-methyl-2,7-diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene has a molecular weight of 310.45 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,7-diphenyl-1lambda4,8-dithia-2,3-diazabicyclo[3.3.0]octa-1(5),3,6-triene is sourced from PubChem (CID 5203580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).