1λ4-thia-4,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,6,8,10-hexaene

C9H6N2S — CID 90707975

IUPAC1λ4-thia-4,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,6,8,10-hexaene
SMILESC1=NC=S2C(=C1)C=C1C=NC=C12
InChIInChI=1S/C9H6N2S/c1-2-10-6-12-8(1)3-7-4-11-5-9(7)12/h1-6H
InChIKeyKIJDGRBYYZHNMW-UHFFFAOYSA-N
MW174.23 g/mol
LogP1.85
Rot. Bonds

About 1λ4-thia-4,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,6,8,10-hexaene

1λ4-thia-4,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,6,8,10-hexaene (PubChem CID 90707975) has the molecular formula C9H6N2S and a molecular weight of 174.23 g/mol. Its IUPAC name is 1λ4-thia-4,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,6,8,10-hexaene.

Molecular Properties

Compound Name1λ4-thia-4,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,6,8,10-hexaene
PubChem CID90707975
Molecular FormulaC9H6N2S
Molecular Weight174.23 g/mol
Exact Mass174.03
IUPAC Name1λ4-thia-4,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,6,8,10-hexaene
SMILESC1=NC=S2C(=C1)C=C1C=NC=C12
InChIInChI=1S/C9H6N2S/c1-2-10-6-12-8(1)3-7-4-11-5-9(7)12/h1-6H
InChIKeyKIJDGRBYYZHNMW-UHFFFAOYSA-N
XLogP1.85
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2H-thieno[2,3-c]pyrrole
CID 135348225
7-Thia-10-azatricyclo[6.4.0.02,6]dodeca-1,3,5,8,10-pentaene
CID 172730871

Frequently Asked Questions

What is the IUPAC name of 1λ4-thia-4,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,6,8,10-hexaene?
The IUPAC name of 1λ4-thia-4,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,6,8,10-hexaene (CID 90707975) is 1λ4-thia-4,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,6,8,10-hexaene.
What is the SMILES notation for 1λ4-thia-4,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,6,8,10-hexaene?
The canonical SMILES for 1λ4-thia-4,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,6,8,10-hexaene is C1=NC=S2C(=C1)C=C1C=NC=C12.
What is the InChIKey of 1λ4-thia-4,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,6,8,10-hexaene?
The InChIKey is KIJDGRBYYZHNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S/c1-2-10-6-12-8(1)3-7-4-11-5-9(7)12/h1-6H.
What are the key properties of 1λ4-thia-4,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,6,8,10-hexaene?
1λ4-thia-4,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,6,8,10-hexaene has a molecular weight of 174.23 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1λ4-thia-4,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,6,8,10-hexaene is sourced from PubChem (CID 90707975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).