3,6-diazabicyclo[3.1.1]heptan-3-ylmethanethiol

C6H12N2S — CID 142326704

IUPAC3,6-diazabicyclo[3.1.1]heptan-3-ylmethanethiol
SMILESSCN1CC2CC(C1)N2
InChIInChI=1S/C6H12N2S/c9-4-8-2-5-1-6(3-8)7-5/h5-7,9H,1-4H2
InChIKeyFTQGWLFVTABHMV-UHFFFAOYSA-N
MW144.24 g/mol
LogP-0.08
Rot. Bonds1

About 3,6-diazabicyclo[3.1.1]heptan-3-ylmethanethiol

3,6-diazabicyclo[3.1.1]heptan-3-ylmethanethiol (PubChem CID 142326704) has the molecular formula C6H12N2S and a molecular weight of 144.24 g/mol. Its IUPAC name is 3,6-diazabicyclo[3.1.1]heptan-3-ylmethanethiol.

Molecular Properties

Compound Name3,6-diazabicyclo[3.1.1]heptan-3-ylmethanethiol
PubChem CID142326704
Molecular FormulaC6H12N2S
Molecular Weight144.24 g/mol
Exact Mass144.07
IUPAC Name3,6-diazabicyclo[3.1.1]heptan-3-ylmethanethiol
SMILESSCN1CC2CC(C1)N2
InChIInChI=1S/C6H12N2S/c9-4-8-2-5-1-6(3-8)7-5/h5-7,9H,1-4H2
InChIKeyFTQGWLFVTABHMV-UHFFFAOYSA-N
XLogP-0.08
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3,6-diazabicyclo[3.1.1]heptan-3-ylmethanethiol 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

(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane
CID 98061344
(2,6-dimethylmorpholin-4-yl)methanethiol
CID 90819554
4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)ethyl]aniline
CID 84785591
3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)aniline
CID 84777497
3-[(4-methyl-1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 134505389
3-[2-(2-bromophenyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane
CID 84812065
3-(2-methoxyethyl)-3,9-diazabicyclo[4.2.1]nonane
CID 81490697
3-sulfanyl-3,8-diazabicyclo[3.2.1]octane
CID 149443562
2-(3,8-diazabicyclo[3.2.1]octan-3-yl)acetate
CID 22273379
3-(2,2-dimethylpropyl)-3,9-diazabicyclo[3.3.1]nonane
CID 131136747
(5R)-7-fluoro-3-methyl-3,9-diazabicyclo[3.3.1]nonane
CID 174083626
7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 53414690

Frequently Asked Questions

What is the IUPAC name of 3,6-diazabicyclo[3.1.1]heptan-3-ylmethanethiol?
The IUPAC name of 3,6-diazabicyclo[3.1.1]heptan-3-ylmethanethiol (CID 142326704) is 3,6-diazabicyclo[3.1.1]heptan-3-ylmethanethiol.
What is the SMILES notation for 3,6-diazabicyclo[3.1.1]heptan-3-ylmethanethiol?
The canonical SMILES for 3,6-diazabicyclo[3.1.1]heptan-3-ylmethanethiol is SCN1CC2CC(C1)N2.
What is the InChIKey of 3,6-diazabicyclo[3.1.1]heptan-3-ylmethanethiol?
The InChIKey is FTQGWLFVTABHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S/c9-4-8-2-5-1-6(3-8)7-5/h5-7,9H,1-4H2.
What are the key properties of 3,6-diazabicyclo[3.1.1]heptan-3-ylmethanethiol?
3,6-diazabicyclo[3.1.1]heptan-3-ylmethanethiol has a molecular weight of 144.24 g/mol, XLogP of -0.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diazabicyclo[3.1.1]heptan-3-ylmethanethiol is sourced from PubChem (CID 142326704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).