14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione

C11H6N4S2 — CID 3088114

IUPAC14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione
SMILESS=c1c2[nH]c3ccccc3c2nc2scnn12
InChIInChI=1S/C11H6N4S2/c16-10-9-8(14-11-15(10)12-5-17-11)6-3-1-2-4-7(6)13-9/h1-5,13H
InChIKeyPNUOKUSRJJZAOC-UHFFFAOYSA-N
MW258.33 g/mol
LogP3.15
Rot. Bonds

About 14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione

14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione (PubChem CID 3088114) has the molecular formula C11H6N4S2 and a molecular weight of 258.33 g/mol. Its IUPAC name is 14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione.

Molecular Properties

Compound Name14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione
PubChem CID3088114
Molecular FormulaC11H6N4S2
Molecular Weight258.33 g/mol
Exact Mass258.00
IUPAC Name14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione
SMILESS=c1c2[nH]c3ccccc3c2nc2scnn12
InChIInChI=1S/C11H6N4S2/c16-10-9-8(14-11-15(10)12-5-17-11)6-3-1-2-4-7(6)13-9/h1-5,13H
InChIKeyPNUOKUSRJJZAOC-UHFFFAOYSA-N
XLogP3.15
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione?
The IUPAC name of 14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione (CID 3088114) is 14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione.
What is the SMILES notation for 14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione?
The canonical SMILES for 14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione is S=c1c2[nH]c3ccccc3c2nc2scnn12.
What is the InChIKey of 14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione?
The InChIKey is PNUOKUSRJJZAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4S2/c16-10-9-8(14-11-15(10)12-5-17-11)6-3-1-2-4-7(6)13-9/h1-5,13H.
What are the key properties of 14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione?
14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione has a molecular weight of 258.33 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione is sourced from PubChem (CID 3088114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).