3-(4-bromophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione

C15H16BrN3S — CID 3578009

IUPAC3-(4-bromophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione
SMILESS=C1NC2=C(C(c3ccc(Br)cc3)N1)N1CCC2CC1
InChIInChI=1S/C15H16BrN3S/c16-11-3-1-9(2-4-11)12-14-13(18-15(20)17-12)10-5-7-19(14)8-6-10/h1-4,10,12H,5-8H2,(H2,17,18,20)
InChIKeySEZNDJQIVBIZFH-UHFFFAOYSA-N
MW350.29 g/mol
LogP2.91
Rot. Bonds1

About 3-(4-bromophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione

3-(4-bromophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione (PubChem CID 3578009) has the molecular formula C15H16BrN3S and a molecular weight of 350.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione.

Molecular Properties

Compound Name3-(4-bromophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione
PubChem CID3578009
Molecular FormulaC15H16BrN3S
Molecular Weight350.29 g/mol
Exact Mass349.02
IUPAC Name3-(4-bromophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione
SMILESS=C1NC2=C(C(c3ccc(Br)cc3)N1)N1CCC2CC1
InChIInChI=1S/C15H16BrN3S/c16-11-3-1-9(2-4-11)12-14-13(18-15(20)17-12)10-5-7-19(14)8-6-10/h1-4,10,12H,5-8H2,(H2,17,18,20)
InChIKeySEZNDJQIVBIZFH-UHFFFAOYSA-N
XLogP2.91
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(4-bromophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione?
The IUPAC name of 3-(4-bromophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione (CID 3578009) is 3-(4-bromophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione.
What is the SMILES notation for 3-(4-bromophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione?
The canonical SMILES for 3-(4-bromophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione is S=C1NC2=C(C(c3ccc(Br)cc3)N1)N1CCC2CC1.
What is the InChIKey of 3-(4-bromophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione?
The InChIKey is SEZNDJQIVBIZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3S/c16-11-3-1-9(2-4-11)12-14-13(18-15(20)17-12)10-5-7-19(14)8-6-10/h1-4,10,12H,5-8H2,(H2,17,18,20).
What are the key properties of 3-(4-bromophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione?
3-(4-bromophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione has a molecular weight of 350.29 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione is sourced from PubChem (CID 3578009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).