N-(thian-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

C13H24N2S — CID 80596482

IUPACN-(thian-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESC1CCC(CNC2CN3CCC2CC3)SC1
InChIInChI=1S/C13H24N2S/c1-2-8-16-12(3-1)9-14-13-10-15-6-4-11(13)5-7-15/h11-14H,1-10H2
InChIKeyVPFPRDGOTOZLLP-UHFFFAOYSA-N
MW240.42 g/mol
LogP1.96
Rot. Bonds3

About N-(thian-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

N-(thian-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 80596482) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is N-(thian-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(thian-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID80596482
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC NameN-(thian-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESC1CCC(CNC2CN3CCC2CC3)SC1
InChIInChI=1S/C13H24N2S/c1-2-8-16-12(3-1)9-14-13-10-15-6-4-11(13)5-7-15/h11-14H,1-10H2
InChIKeyVPFPRDGOTOZLLP-UHFFFAOYSA-N
XLogP1.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 28948976
2-methyl-N-(thian-2-ylmethyl)thiolan-3-amine
CID 102672978
N-(thian-2-ylmethyl)cyclobutanamine
CID 80599941
(3R,4R)-4-(thian-2-ylmethylamino)pyrrolidin-3-ol
CID 130891380
N-(oxan-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 55208858
N-[(4-ethylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 60971601
2-(thian-2-ylmethylamino)cycloheptane-1-carbonitrile
CID 80600092
3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]cyclohexan-1-ol
CID 114146600
N-methyl-1-(thian-2-yl)methanamine
CID 80593784
1,1-dioxo-4-(thian-2-ylmethylamino)thiolan-3-ol
CID 80599907
1-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]cycloheptan-1-ol
CID 60899990
1-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]cyclohexan-1-ol
CID 60900375

Frequently Asked Questions

What is the IUPAC name of N-(thian-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(thian-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 80596482) is N-(thian-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(thian-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(thian-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine is C1CCC(CNC2CN3CCC2CC3)SC1.
What is the InChIKey of N-(thian-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is VPFPRDGOTOZLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-2-8-16-12(3-1)9-14-13-10-15-6-4-11(13)5-7-15/h11-14H,1-10H2.
What are the key properties of N-(thian-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(thian-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 240.42 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thian-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 80596482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).