12-bromo-N-(2-methoxyethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C12H11BrN4OS — CID 110432304

IUPAC12-bromo-N-(2-methoxyethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCOCCNc1ncnc2c1sc1ncc(Br)cc12
InChIInChI=1S/C12H11BrN4OS/c1-18-3-2-14-11-10-9(16-6-17-11)8-4-7(13)5-15-12(8)19-10/h4-6H,2-3H2,1H3,(H,14,16,17)
InChIKeyZZJGFPZOVXEOEJ-UHFFFAOYSA-N
MW339.22 g/mol
LogP3.06
Rot. Bonds4

About 12-bromo-N-(2-methoxyethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

12-bromo-N-(2-methoxyethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 110432304) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is 12-bromo-N-(2-methoxyethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound Name12-bromo-N-(2-methoxyethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID110432304
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC Name12-bromo-N-(2-methoxyethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCOCCNc1ncnc2c1sc1ncc(Br)cc12
InChIInChI=1S/C12H11BrN4OS/c1-18-3-2-14-11-10-9(16-6-17-11)8-4-7(13)5-15-12(8)19-10/h4-6H,2-3H2,1H3,(H,14,16,17)
InChIKeyZZJGFPZOVXEOEJ-UHFFFAOYSA-N
XLogP3.06
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 12-bromo-N-(2-methoxyethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-N-(2-methoxyethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of 12-bromo-N-(2-methoxyethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 110432304) is 12-bromo-N-(2-methoxyethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for 12-bromo-N-(2-methoxyethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for 12-bromo-N-(2-methoxyethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is COCCNc1ncnc2c1sc1ncc(Br)cc12.
What is the InChIKey of 12-bromo-N-(2-methoxyethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is ZZJGFPZOVXEOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c1-18-3-2-14-11-10-9(16-6-17-11)8-4-7(13)5-15-12(8)19-10/h4-6H,2-3H2,1H3,(H,14,16,17).
What are the key properties of 12-bromo-N-(2-methoxyethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
12-bromo-N-(2-methoxyethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 339.22 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-N-(2-methoxyethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 110432304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).