4-(2-bromophenyl)-11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene

C15H15BrN2S — CID 79831088

IUPAC4-(2-bromophenyl)-11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene
SMILESCN1C2CCC1c1sc(-c3ccccc3Br)nc1C2
InChIInChI=1S/C15H15BrN2S/c1-18-9-6-7-13(18)14-12(8-9)17-15(19-14)10-4-2-3-5-11(10)16/h2-5,9,13H,6-8H2,1H3
InChIKeyXWUBGMSHZZOWCV-UHFFFAOYSA-N
MW335.27 g/mol
LogP4.26
Rot. Bonds1

About 4-(2-bromophenyl)-11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene

4-(2-bromophenyl)-11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene (PubChem CID 79831088) has the molecular formula C15H15BrN2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 4-(2-bromophenyl)-11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene.

Molecular Properties

Compound Name4-(2-bromophenyl)-11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene
PubChem CID79831088
Molecular FormulaC15H15BrN2S
Molecular Weight335.27 g/mol
Exact Mass334.01
IUPAC Name4-(2-bromophenyl)-11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene
SMILESCN1C2CCC1c1sc(-c3ccccc3Br)nc1C2
InChIInChI=1S/C15H15BrN2S/c1-18-9-6-7-13(18)14-12(8-9)17-15(19-14)10-4-2-3-5-11(10)16/h2-5,9,13H,6-8H2,1H3
InChIKeyXWUBGMSHZZOWCV-UHFFFAOYSA-N
XLogP4.26
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene?
The IUPAC name of 4-(2-bromophenyl)-11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene (CID 79831088) is 4-(2-bromophenyl)-11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene.
What is the SMILES notation for 4-(2-bromophenyl)-11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene?
The canonical SMILES for 4-(2-bromophenyl)-11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene is CN1C2CCC1c1sc(-c3ccccc3Br)nc1C2.
What is the InChIKey of 4-(2-bromophenyl)-11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene?
The InChIKey is XWUBGMSHZZOWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2S/c1-18-9-6-7-13(18)14-12(8-9)17-15(19-14)10-4-2-3-5-11(10)16/h2-5,9,13H,6-8H2,1H3.
What are the key properties of 4-(2-bromophenyl)-11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene?
4-(2-bromophenyl)-11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene has a molecular weight of 335.27 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene is sourced from PubChem (CID 79831088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).