10-(4-bromophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene

C14H11BrN2S — CID 83085913

IUPAC10-(4-bromophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene
SMILESBrc1ccc(-c2cn3c4c(sc3n2)CCC4)cc1
InChIInChI=1S/C14H11BrN2S/c15-10-6-4-9(5-7-10)11-8-17-12-2-1-3-13(12)18-14(17)16-11/h4-8H,1-3H2
InChIKeyKEYAYMXBCYRIHG-UHFFFAOYSA-N
MW319.23 g/mol
LogP4.31
Rot. Bonds1

About 10-(4-bromophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene

10-(4-bromophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene (PubChem CID 83085913) has the molecular formula C14H11BrN2S and a molecular weight of 319.23 g/mol. Its IUPAC name is 10-(4-bromophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene.

Molecular Properties

Compound Name10-(4-bromophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene
PubChem CID83085913
Molecular FormulaC14H11BrN2S
Molecular Weight319.23 g/mol
Exact Mass317.98
IUPAC Name10-(4-bromophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene
SMILESBrc1ccc(-c2cn3c4c(sc3n2)CCC4)cc1
InChIInChI=1S/C14H11BrN2S/c15-10-6-4-9(5-7-10)11-8-17-12-2-1-3-13(12)18-14(17)16-11/h4-8H,1-3H2
InChIKeyKEYAYMXBCYRIHG-UHFFFAOYSA-N
XLogP4.31
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-(4-bromophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene?
The IUPAC name of 10-(4-bromophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene (CID 83085913) is 10-(4-bromophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene.
What is the SMILES notation for 10-(4-bromophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene?
The canonical SMILES for 10-(4-bromophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene is Brc1ccc(-c2cn3c4c(sc3n2)CCC4)cc1.
What is the InChIKey of 10-(4-bromophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene?
The InChIKey is KEYAYMXBCYRIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S/c15-10-6-4-9(5-7-10)11-8-17-12-2-1-3-13(12)18-14(17)16-11/h4-8H,1-3H2.
What are the key properties of 10-(4-bromophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene?
10-(4-bromophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene has a molecular weight of 319.23 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-bromophenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene is sourced from PubChem (CID 83085913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).