(1R,5S)-2,4-diazabicyclo[3.3.1]nonane-3-thione

C7H12N2S — CID 155166805

IUPAC(1R,5S)-2,4-diazabicyclo[3.3.1]nonane-3-thione
SMILESS=C1N[C@@H]2CCC[C@@H](C2)N1
InChIInChI=1S/C7H12N2S/c10-7-8-5-2-1-3-6(4-5)9-7/h5-6H,1-4H2,(H2,8,9,10)/t5-,6+
InChIKeyGDOWVXGRLAQDNQ-OLQVQODUSA-N
MW156.25 g/mol
LogP0.78
Rot. Bonds

About (1R,5S)-2,4-diazabicyclo[3.3.1]nonane-3-thione

(1R,5S)-2,4-diazabicyclo[3.3.1]nonane-3-thione (PubChem CID 155166805) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is (1R,5S)-2,4-diazabicyclo[3.3.1]nonane-3-thione.

Molecular Properties

Compound Name(1R,5S)-2,4-diazabicyclo[3.3.1]nonane-3-thione
PubChem CID155166805
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name(1R,5S)-2,4-diazabicyclo[3.3.1]nonane-3-thione
SMILESS=C1N[C@@H]2CCC[C@@H](C2)N1
InChIInChI=1S/C7H12N2S/c10-7-8-5-2-1-3-6(4-5)9-7/h5-6H,1-4H2,(H2,8,9,10)/t5-,6+
InChIKeyGDOWVXGRLAQDNQ-OLQVQODUSA-N
XLogP0.78
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,5S)-2,4-diazabicyclo[3.3.1]nonane-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

Related Compounds

2-azabicyclo[3.3.1]nonane-3-thione
CID 3945419
(1S,3R,5R)-3-prop-2-enyl-9-azabicyclo[3.3.2]decan-10-one
CID 102188286
2-azabicyclo[2.2.1]heptane-3-thione
CID 71376025
1,3,4,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidine-2-thione
CID 3034715
6-azabicyclo[3.1.1]heptane;methanol
CID 169176721
8-azabicyclo[3.2.1]octane;hydron
CID 68548681
3-bromo-9-azabicyclo[3.3.1]nonane
CID 171936273
(1R,5S)-3-fluoro-9-azabicyclo[3.3.1]nonane
CID 135395892
(3aS,6aS)-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-2-thione
CID 7138807
3-methylidene-9-azabicyclo[3.3.1]nonane
CID 139026286
(1R,3S,5S)-10-oxo-9-azabicyclo[3.3.2]decane-3-carboxylic acid
CID 97036655
31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane
CID 90736283

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2,4-diazabicyclo[3.3.1]nonane-3-thione?
The IUPAC name of (1R,5S)-2,4-diazabicyclo[3.3.1]nonane-3-thione (CID 155166805) is (1R,5S)-2,4-diazabicyclo[3.3.1]nonane-3-thione.
What is the SMILES notation for (1R,5S)-2,4-diazabicyclo[3.3.1]nonane-3-thione?
The canonical SMILES for (1R,5S)-2,4-diazabicyclo[3.3.1]nonane-3-thione is S=C1N[C@@H]2CCC[C@@H](C2)N1.
What is the InChIKey of (1R,5S)-2,4-diazabicyclo[3.3.1]nonane-3-thione?
The InChIKey is GDOWVXGRLAQDNQ-OLQVQODUSA-N. The full InChI is InChI=1S/C7H12N2S/c10-7-8-5-2-1-3-6(4-5)9-7/h5-6H,1-4H2,(H2,8,9,10)/t5-,6+.
What are the key properties of (1R,5S)-2,4-diazabicyclo[3.3.1]nonane-3-thione?
(1R,5S)-2,4-diazabicyclo[3.3.1]nonane-3-thione has a molecular weight of 156.25 g/mol, XLogP of 0.78, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2,4-diazabicyclo[3.3.1]nonane-3-thione is sourced from PubChem (CID 155166805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).