4-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11-hexaene-14-thione

C11H8N6S — CID 135619982

IUPAC4-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11-hexaene-14-thione
SMILESCc1ccc2[nH]c3nc4n[nH]c(=S)n4nc3c2c1
InChIInChI=1S/C11H8N6S/c1-5-2-3-7-6(4-5)8-9(12-7)13-10-14-15-11(18)17(10)16-8/h2-4H,1H3,(H,15,18)(H,12,13,14)
InChIKeyPRUOUYBWISMUNV-UHFFFAOYSA-N
MW256.29 g/mol
LogP2.12
Rot. Bonds

About 4-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11-hexaene-14-thione

4-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11-hexaene-14-thione (PubChem CID 135619982) has the molecular formula C11H8N6S and a molecular weight of 256.29 g/mol. Its IUPAC name is 4-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11-hexaene-14-thione.

Molecular Properties

Compound Name4-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11-hexaene-14-thione
PubChem CID135619982
Molecular FormulaC11H8N6S
Molecular Weight256.29 g/mol
Exact Mass256.05
IUPAC Name4-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11-hexaene-14-thione
SMILESCc1ccc2[nH]c3nc4n[nH]c(=S)n4nc3c2c1
InChIInChI=1S/C11H8N6S/c1-5-2-3-7-6(4-5)8-9(12-7)13-10-14-15-11(18)17(10)16-8/h2-4H,1H3,(H,15,18)(H,12,13,14)
InChIKeyPRUOUYBWISMUNV-UHFFFAOYSA-N
XLogP2.12
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11-hexaene-14-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11-hexaene-14-thione?
The IUPAC name of 4-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11-hexaene-14-thione (CID 135619982) is 4-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11-hexaene-14-thione.
What is the SMILES notation for 4-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11-hexaene-14-thione?
The canonical SMILES for 4-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11-hexaene-14-thione is Cc1ccc2[nH]c3nc4n[nH]c(=S)n4nc3c2c1.
What is the InChIKey of 4-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11-hexaene-14-thione?
The InChIKey is PRUOUYBWISMUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6S/c1-5-2-3-7-6(4-5)8-9(12-7)13-10-14-15-11(18)17(10)16-8/h2-4H,1H3,(H,15,18)(H,12,13,14).
What are the key properties of 4-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11-hexaene-14-thione?
4-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11-hexaene-14-thione has a molecular weight of 256.29 g/mol, XLogP of 2.12, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11-hexaene-14-thione is sourced from PubChem (CID 135619982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).