8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-amine

C9H6N4S — CID 134481281

IUPAC8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-amine
SMILESNc1nncc2c1sc1ncccc12
InChIInChI=1S/C9H6N4S/c10-8-7-6(4-12-13-8)5-2-1-3-11-9(5)14-7/h1-4H,(H2,10,13)
InChIKeyCRKHLEUERLPLIG-UHFFFAOYSA-N
MW202.24 g/mol
LogP1.82
Rot. Bonds

About 8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-amine

8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-amine (PubChem CID 134481281) has the molecular formula C9H6N4S and a molecular weight of 202.24 g/mol. Its IUPAC name is 8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-amine.

Molecular Properties

Compound Name8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-amine
PubChem CID134481281
Molecular FormulaC9H6N4S
Molecular Weight202.24 g/mol
Exact Mass202.03
IUPAC Name8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-amine
SMILESNc1nncc2c1sc1ncccc12
InChIInChI=1S/C9H6N4S/c10-8-7-6(4-12-13-8)5-2-1-3-11-9(5)14-7/h1-4H,(H2,10,13)
InChIKeyCRKHLEUERLPLIG-UHFFFAOYSA-N
XLogP1.82
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-amine?
The IUPAC name of 8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-amine (CID 134481281) is 8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-amine.
What is the SMILES notation for 8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-amine?
The canonical SMILES for 8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-amine is Nc1nncc2c1sc1ncccc12.
What is the InChIKey of 8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-amine?
The InChIKey is CRKHLEUERLPLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4S/c10-8-7-6(4-12-13-8)5-2-1-3-11-9(5)14-7/h1-4H,(H2,10,13).
What are the key properties of 8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-amine?
8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-amine has a molecular weight of 202.24 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-amine is sourced from PubChem (CID 134481281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).