N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thian-4-amine

C12H23N3S — CID 115750555

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thian-4-amine
SMILESC1CC(NCC2CN3CCN2CC3)CCS1
InChIInChI=1S/C12H23N3S/c1-7-16-8-2-11(1)13-9-12-10-14-3-5-15(12)6-4-14/h11-13H,1-10H2
InChIKeyUASHUVMMGGYKFV-UHFFFAOYSA-N
MW241.40 g/mol
LogP0.47
Rot. Bonds3

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thian-4-amine

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thian-4-amine (PubChem CID 115750555) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thian-4-amine.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thian-4-amine
PubChem CID115750555
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thian-4-amine
SMILESC1CC(NCC2CN3CCN2CC3)CCS1
InChIInChI=1S/C12H23N3S/c1-7-16-8-2-11(1)13-9-12-10-14-3-5-15(12)6-4-14/h11-13H,1-10H2
InChIKeyUASHUVMMGGYKFV-UHFFFAOYSA-N
XLogP0.47
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thian-4-amine 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 N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thian-4-amine?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thian-4-amine (CID 115750555) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thian-4-amine.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thian-4-amine?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thian-4-amine is C1CC(NCC2CN3CCN2CC3)CCS1.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thian-4-amine?
The InChIKey is UASHUVMMGGYKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-7-16-8-2-11(1)13-9-12-10-14-3-5-15(12)6-4-14/h11-13H,1-10H2.
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thian-4-amine?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thian-4-amine has a molecular weight of 241.40 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)thian-4-amine is sourced from PubChem (CID 115750555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).