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

C13H8N4S2 — CID 118731170

IUPAC12-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESNc1ncnc2c1sc1ncc(-c3cccs3)cc12
InChIInChI=1S/C13H8N4S2/c14-12-11-10(16-6-17-12)8-4-7(5-15-13(8)19-11)9-2-1-3-18-9/h1-6H,(H2,14,16,17)
InChIKeyXYQWUYOWUDHLCC-UHFFFAOYSA-N
MW284.37 g/mol
LogP3.55
Rot. Bonds1

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

12-thiophen-2-yl-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 118731170) has the molecular formula C13H8N4S2 and a molecular weight of 284.37 g/mol. Its IUPAC name is 12-thiophen-2-yl-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-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID118731170
Molecular FormulaC13H8N4S2
Molecular Weight284.37 g/mol
Exact Mass284.02
IUPAC Name12-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESNc1ncnc2c1sc1ncc(-c3cccs3)cc12
InChIInChI=1S/C13H8N4S2/c14-12-11-10(16-6-17-12)8-4-7(5-15-13(8)19-11)9-2-1-3-18-9/h1-6H,(H2,14,16,17)
InChIKeyXYQWUYOWUDHLCC-UHFFFAOYSA-N
XLogP3.55
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-thiophen-2-yl-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-thiophen-2-yl-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-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 118731170) is 12-thiophen-2-yl-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-thiophen-2-yl-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-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is Nc1ncnc2c1sc1ncc(-c3cccs3)cc12.
What is the InChIKey of 12-thiophen-2-yl-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 XYQWUYOWUDHLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4S2/c14-12-11-10(16-6-17-12)8-4-7(5-15-13(8)19-11)9-2-1-3-18-9/h1-6H,(H2,14,16,17).
What are the key properties of 12-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
12-thiophen-2-yl-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 284.37 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-thiophen-2-yl-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 118731170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).