4-bromo-10-(3-bromophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C17H14Br2N2OS — CID 4084295

IUPAC4-bromo-10-(3-bromophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCC12CC(NC(=S)N1c1cccc(Br)c1)c1cc(Br)ccc1O2
InChIInChI=1S/C17H14Br2N2OS/c1-17-9-14(13-8-11(19)5-6-15(13)22-17)20-16(23)21(17)12-4-2-3-10(18)7-12/h2-8,14H,9H2,1H3,(H,20,23)
InChIKeyXMGUGJPEVYWOKW-UHFFFAOYSA-N
MW454.19 g/mol
LogP5.15
Rot. Bonds1

About 4-bromo-10-(3-bromophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

4-bromo-10-(3-bromophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 4084295) has the molecular formula C17H14Br2N2OS and a molecular weight of 454.19 g/mol. Its IUPAC name is 4-bromo-10-(3-bromophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name4-bromo-10-(3-bromophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID4084295
Molecular FormulaC17H14Br2N2OS
Molecular Weight454.19 g/mol
Exact Mass451.92
IUPAC Name4-bromo-10-(3-bromophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCC12CC(NC(=S)N1c1cccc(Br)c1)c1cc(Br)ccc1O2
InChIInChI=1S/C17H14Br2N2OS/c1-17-9-14(13-8-11(19)5-6-15(13)22-17)20-16(23)21(17)12-4-2-3-10(18)7-12/h2-8,14H,9H2,1H3,(H,20,23)
InChIKeyXMGUGJPEVYWOKW-UHFFFAOYSA-N
XLogP5.15
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.19
LogP ≤ 55.15
H-Bond Donors ≤ 51
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 4-bromo-10-(3-bromophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of 4-bromo-10-(3-bromophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 4084295) is 4-bromo-10-(3-bromophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.
What is the SMILES notation for 4-bromo-10-(3-bromophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for 4-bromo-10-(3-bromophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is CC12CC(NC(=S)N1c1cccc(Br)c1)c1cc(Br)ccc1O2.
What is the InChIKey of 4-bromo-10-(3-bromophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is XMGUGJPEVYWOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2N2OS/c1-17-9-14(13-8-11(19)5-6-15(13)22-17)20-16(23)21(17)12-4-2-3-10(18)7-12/h2-8,14H,9H2,1H3,(H,20,23).
What are the key properties of 4-bromo-10-(3-bromophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
4-bromo-10-(3-bromophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 454.19 g/mol, XLogP of 5.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-10-(3-bromophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 4084295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).