3-(12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-7-yloxy)aniline

C12H8N6OS — CID 70687070

IUPAC3-(12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-7-yloxy)aniline
SMILESNc1cccc(Oc2nc3ccsc3c3nnnn23)c1
InChIInChI=1S/C12H8N6OS/c13-7-2-1-3-8(6-7)19-12-14-9-4-5-20-10(9)11-15-16-17-18(11)12/h1-6H,13H2
InChIKeyXNUKFDYUPFYJDS-UHFFFAOYSA-N
MW284.30 g/mol
LogP2.11
Rot. Bonds2

About 3-(12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-7-yloxy)aniline

3-(12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-7-yloxy)aniline (PubChem CID 70687070) has the molecular formula C12H8N6OS and a molecular weight of 284.30 g/mol. Its IUPAC name is 3-(12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-7-yloxy)aniline.

Molecular Properties

Compound Name3-(12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-7-yloxy)aniline
PubChem CID70687070
Molecular FormulaC12H8N6OS
Molecular Weight284.30 g/mol
Exact Mass284.05
IUPAC Name3-(12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-7-yloxy)aniline
SMILESNc1cccc(Oc2nc3ccsc3c3nnnn23)c1
InChIInChI=1S/C12H8N6OS/c13-7-2-1-3-8(6-7)19-12-14-9-4-5-20-10(9)11-15-16-17-18(11)12/h1-6H,13H2
InChIKeyXNUKFDYUPFYJDS-UHFFFAOYSA-N
XLogP2.11
TPSA91.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-7-yloxy)aniline?
The IUPAC name of 3-(12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-7-yloxy)aniline (CID 70687070) is 3-(12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-7-yloxy)aniline.
What is the SMILES notation for 3-(12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-7-yloxy)aniline?
The canonical SMILES for 3-(12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-7-yloxy)aniline is Nc1cccc(Oc2nc3ccsc3c3nnnn23)c1.
What is the InChIKey of 3-(12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-7-yloxy)aniline?
The InChIKey is XNUKFDYUPFYJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6OS/c13-7-2-1-3-8(6-7)19-12-14-9-4-5-20-10(9)11-15-16-17-18(11)12/h1-6H,13H2.
What are the key properties of 3-(12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-7-yloxy)aniline?
3-(12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-7-yloxy)aniline has a molecular weight of 284.30 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaen-7-yloxy)aniline is sourced from PubChem (CID 70687070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).