(1S,6R)-7-azabicyclo[4.2.2]deca-2,4,9-triene-8-thione

C9H9NS — CID 98553988

IUPAC(1S,6R)-7-azabicyclo[4.2.2]deca-2,4,9-triene-8-thione
SMILESS=C1N[C@@H]2C=CC=C[C@H]1C=C2
InChIInChI=1S/C9H9NS/c11-9-7-3-1-2-4-8(10-9)6-5-7/h1-8H,(H,10,11)/t7-,8+/m0/s1
InChIKeyAEVLHWQZZQFUMZ-JGVFFNPUSA-N
MW163.25 g/mol
LogP1.58
Rot. Bonds

About (1S,6R)-7-azabicyclo[4.2.2]deca-2,4,9-triene-8-thione

(1S,6R)-7-azabicyclo[4.2.2]deca-2,4,9-triene-8-thione (PubChem CID 98553988) has the molecular formula C9H9NS and a molecular weight of 163.25 g/mol. Its IUPAC name is (1S,6R)-7-azabicyclo[4.2.2]deca-2,4,9-triene-8-thione.

Molecular Properties

Compound Name(1S,6R)-7-azabicyclo[4.2.2]deca-2,4,9-triene-8-thione
PubChem CID98553988
Molecular FormulaC9H9NS
Molecular Weight163.25 g/mol
Exact Mass163.05
IUPAC Name(1S,6R)-7-azabicyclo[4.2.2]deca-2,4,9-triene-8-thione
SMILESS=C1N[C@@H]2C=CC=C[C@H]1C=C2
InChIInChI=1S/C9H9NS/c11-9-7-3-1-2-4-8(10-9)6-5-7/h1-8H,(H,10,11)/t7-,8+/m0/s1
InChIKeyAEVLHWQZZQFUMZ-JGVFFNPUSA-N
XLogP1.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,6R)-7-azabicyclo[4.2.2]deca-2,4,9-triene-8-thione with MolForge

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

Launch Full Analysis

Related Compounds

4-azatricyclo[3.3.2.02,8]deca-6,9-diene-3-thione
CID 90482043
1,5,5a,9a-tetrahydro-1,5-benzodiazepine-2-thione
CID 87090551
3aH-pentalene-1-thione
CID 91035875
tricyclo[5.2.1.04,10]deca-1(10),2,5,8-tetraene
CID 13484330
7,8-diazabicyclo[4.2.0]octa-2,4-diene
CID 145284196
2-cyclopenta-2,4-dien-1-ylcycloocta-1,3-diene
CID 151916060
(4aR)-9,9a-dihydro-4aH-carbazole
CID 90146984
7-azabicyclo[4.2.2]deca-4,9-dien-8-one
CID 55286163
cyclopenta-2,4-dien-1-ylbenzene
CID 10917557
1-(3aH-inden-1-yl)pyrrolidine
CID 135556128
7a-methyl-3,3a-dihydro-1H-benzimidazole-2-thione
CID 143539357
5-[di(cyclopenta-2,4-dien-1-yl)methylidene]cyclopenta-1,3-diene
CID 101465899

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-7-azabicyclo[4.2.2]deca-2,4,9-triene-8-thione?
The IUPAC name of (1S,6R)-7-azabicyclo[4.2.2]deca-2,4,9-triene-8-thione (CID 98553988) is (1S,6R)-7-azabicyclo[4.2.2]deca-2,4,9-triene-8-thione.
What is the SMILES notation for (1S,6R)-7-azabicyclo[4.2.2]deca-2,4,9-triene-8-thione?
The canonical SMILES for (1S,6R)-7-azabicyclo[4.2.2]deca-2,4,9-triene-8-thione is S=C1N[C@@H]2C=CC=C[C@H]1C=C2.
What is the InChIKey of (1S,6R)-7-azabicyclo[4.2.2]deca-2,4,9-triene-8-thione?
The InChIKey is AEVLHWQZZQFUMZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H9NS/c11-9-7-3-1-2-4-8(10-9)6-5-7/h1-8H,(H,10,11)/t7-,8+/m0/s1.
What are the key properties of (1S,6R)-7-azabicyclo[4.2.2]deca-2,4,9-triene-8-thione?
(1S,6R)-7-azabicyclo[4.2.2]deca-2,4,9-triene-8-thione has a molecular weight of 163.25 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-7-azabicyclo[4.2.2]deca-2,4,9-triene-8-thione is sourced from PubChem (CID 98553988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).