2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),5,7,9,12,14-hexaene-3-thione

C10H6N6S — CID 13495619

IUPAC2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),5,7,9,12,14-hexaene-3-thione
SMILESS=c1[nH]nc2c3nncn3c3ccccc3n12
InChIInChI=1S/C10H6N6S/c17-10-14-13-9-8-12-11-5-15(8)6-3-1-2-4-7(6)16(9)10/h1-5H,(H,14,17)
InChIKeyXDTQJDBSBWYUHG-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.59
Rot. Bonds

About 2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),5,7,9,12,14-hexaene-3-thione

2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),5,7,9,12,14-hexaene-3-thione (PubChem CID 13495619) has the molecular formula C10H6N6S and a molecular weight of 242.27 g/mol. Its IUPAC name is 2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),5,7,9,12,14-hexaene-3-thione.

Molecular Properties

Compound Name2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),5,7,9,12,14-hexaene-3-thione
PubChem CID13495619
Molecular FormulaC10H6N6S
Molecular Weight242.27 g/mol
Exact Mass242.04
IUPAC Name2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),5,7,9,12,14-hexaene-3-thione
SMILESS=c1[nH]nc2c3nncn3c3ccccc3n12
InChIInChI=1S/C10H6N6S/c17-10-14-13-9-8-12-11-5-15(8)6-3-1-2-4-7(6)16(9)10/h1-5H,(H,14,17)
InChIKeyXDTQJDBSBWYUHG-UHFFFAOYSA-N
XLogP1.59
TPSA63.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),5,7,9,12,14-hexaene-3-thione?
The IUPAC name of 2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),5,7,9,12,14-hexaene-3-thione (CID 13495619) is 2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),5,7,9,12,14-hexaene-3-thione.
What is the SMILES notation for 2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),5,7,9,12,14-hexaene-3-thione?
The canonical SMILES for 2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),5,7,9,12,14-hexaene-3-thione is S=c1[nH]nc2c3nncn3c3ccccc3n12.
What is the InChIKey of 2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),5,7,9,12,14-hexaene-3-thione?
The InChIKey is XDTQJDBSBWYUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N6S/c17-10-14-13-9-8-12-11-5-15(8)6-3-1-2-4-7(6)16(9)10/h1-5H,(H,14,17).
What are the key properties of 2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),5,7,9,12,14-hexaene-3-thione?
2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),5,7,9,12,14-hexaene-3-thione has a molecular weight of 242.27 g/mol, XLogP of 1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),5,7,9,12,14-hexaene-3-thione is sourced from PubChem (CID 13495619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).