4-methyl-4-azabicyclo[5.2.0]non-5-ene-3-thione

C9H13NS — CID 89130797

IUPAC4-methyl-4-azabicyclo[5.2.0]non-5-ene-3-thione
SMILESCN1C=CC2CCC2CC1=S
InChIInChI=1S/C9H13NS/c1-10-5-4-7-2-3-8(7)6-9(10)11/h4-5,7-8H,2-3,6H2,1H3
InChIKeyFDMINLFDFKXRON-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.19
Rot. Bonds

About 4-methyl-4-azabicyclo[5.2.0]non-5-ene-3-thione

4-methyl-4-azabicyclo[5.2.0]non-5-ene-3-thione (PubChem CID 89130797) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 4-methyl-4-azabicyclo[5.2.0]non-5-ene-3-thione.

Molecular Properties

Compound Name4-methyl-4-azabicyclo[5.2.0]non-5-ene-3-thione
PubChem CID89130797
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name4-methyl-4-azabicyclo[5.2.0]non-5-ene-3-thione
SMILESCN1C=CC2CCC2CC1=S
InChIInChI=1S/C9H13NS/c1-10-5-4-7-2-3-8(7)6-9(10)11/h4-5,7-8H,2-3,6H2,1H3
InChIKeyFDMINLFDFKXRON-UHFFFAOYSA-N
XLogP2.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-methyl-4-azabicyclo[5.2.0]non-5-ene-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-azabicyclo[5.2.0]non-5-ene-3-thione?
The IUPAC name of 4-methyl-4-azabicyclo[5.2.0]non-5-ene-3-thione (CID 89130797) is 4-methyl-4-azabicyclo[5.2.0]non-5-ene-3-thione.
What is the SMILES notation for 4-methyl-4-azabicyclo[5.2.0]non-5-ene-3-thione?
The canonical SMILES for 4-methyl-4-azabicyclo[5.2.0]non-5-ene-3-thione is CN1C=CC2CCC2CC1=S.
What is the InChIKey of 4-methyl-4-azabicyclo[5.2.0]non-5-ene-3-thione?
The InChIKey is FDMINLFDFKXRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-10-5-4-7-2-3-8(7)6-9(10)11/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 4-methyl-4-azabicyclo[5.2.0]non-5-ene-3-thione?
4-methyl-4-azabicyclo[5.2.0]non-5-ene-3-thione has a molecular weight of 167.28 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-azabicyclo[5.2.0]non-5-ene-3-thione is sourced from PubChem (CID 89130797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).