1,4-diazabicyclo[2.2.2]octane;ethanedithioamide

C8H16N4S2 — CID 139194724

IUPAC1,4-diazabicyclo[2.2.2]octane;ethanedithioamide
SMILESC1CN2CCN1CC2.NC(=S)C(N)=S
InChIInChI=1S/C6H12N2.C2H4N2S2/c1-2-8-5-3-7(1)4-6-8;3-1(5)2(4)6/h1-6H2;(H2,3,5)(H2,4,6)
InChIKeyLMRKSYSIWZBWAL-UHFFFAOYSA-N
MW232.38 g/mol
LogP-0.82
Rot. Bonds

About 1,4-diazabicyclo[2.2.2]octane;ethanedithioamide

1,4-diazabicyclo[2.2.2]octane;ethanedithioamide (PubChem CID 139194724) has the molecular formula C8H16N4S2 and a molecular weight of 232.38 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octane;ethanedithioamide.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octane;ethanedithioamide
PubChem CID139194724
Molecular FormulaC8H16N4S2
Molecular Weight232.38 g/mol
Exact Mass232.08
IUPAC Name1,4-diazabicyclo[2.2.2]octane;ethanedithioamide
SMILESC1CN2CCN1CC2.NC(=S)C(N)=S
InChIInChI=1S/C6H12N2.C2H4N2S2/c1-2-8-5-3-7(1)4-6-8;3-1(5)2(4)6/h1-6H2;(H2,3,5)(H2,4,6)
InChIKeyLMRKSYSIWZBWAL-UHFFFAOYSA-N
XLogP-0.82
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.38
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,4-diazabicyclo[2.2.2]octane;ethanedithioamide 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 1,4-diazabicyclo[2.2.2]octane;ethanedithioamide?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octane;ethanedithioamide (CID 139194724) is 1,4-diazabicyclo[2.2.2]octane;ethanedithioamide.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octane;ethanedithioamide?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octane;ethanedithioamide is C1CN2CCN1CC2.NC(=S)C(N)=S.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octane;ethanedithioamide?
The InChIKey is LMRKSYSIWZBWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.C2H4N2S2/c1-2-8-5-3-7(1)4-6-8;3-1(5)2(4)6/h1-6H2;(H2,3,5)(H2,4,6).
What are the key properties of 1,4-diazabicyclo[2.2.2]octane;ethanedithioamide?
1,4-diazabicyclo[2.2.2]octane;ethanedithioamide has a molecular weight of 232.38 g/mol, XLogP of -0.82, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octane;ethanedithioamide is sourced from PubChem (CID 139194724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).