1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione

C8H8N4S — CID 2814597

IUPAC1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
SMILESS=c1c2c(nc3nc[nH]n13)CCC2
InChIInChI=1S/C8H8N4S/c13-7-5-2-1-3-6(5)11-8-9-4-10-12(7)8/h4H,1-3H2,(H,9,10,11)
InChIKeyPFNUYBITWJFFND-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.28
Rot. Bonds

About 1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione

1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione (PubChem CID 2814597) has the molecular formula C8H8N4S and a molecular weight of 192.25 g/mol. Its IUPAC name is 1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione.

Molecular Properties

Compound Name1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
PubChem CID2814597
Molecular FormulaC8H8N4S
Molecular Weight192.25 g/mol
Exact Mass192.05
IUPAC Name1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione
SMILESS=c1c2c(nc3nc[nH]n13)CCC2
InChIInChI=1S/C8H8N4S/c13-7-5-2-1-3-6(5)11-8-9-4-10-12(7)8/h4H,1-3H2,(H,9,10,11)
InChIKeyPFNUYBITWJFFND-UHFFFAOYSA-N
XLogP1.28
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The IUPAC name of 1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione (CID 2814597) is 1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione.
What is the SMILES notation for 1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The canonical SMILES for 1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione is S=c1c2c(nc3nc[nH]n13)CCC2.
What is the InChIKey of 1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
The InChIKey is PFNUYBITWJFFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4S/c13-7-5-2-1-3-6(5)11-8-9-4-10-12(7)8/h4H,1-3H2,(H,9,10,11).
What are the key properties of 1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione?
1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione has a molecular weight of 192.25 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2-thione is sourced from PubChem (CID 2814597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).