N-(5,5-dimethylthian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine

C14H26N2S — CID 79956040

IUPACN-(5,5-dimethylthian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC1(C)CSCC(NC2CN3CCC2CC3)C1
InChIInChI=1S/C14H26N2S/c1-14(2)7-12(9-17-10-14)15-13-8-16-5-3-11(13)4-6-16/h11-13,15H,3-10H2,1-2H3
InChIKeyDQCFZCSCZHYQQU-UHFFFAOYSA-N
MW254.44 g/mol
LogP2.20
Rot. Bonds2

About N-(5,5-dimethylthian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine

N-(5,5-dimethylthian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 79956040) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is N-(5,5-dimethylthian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(5,5-dimethylthian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID79956040
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC NameN-(5,5-dimethylthian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC1(C)CSCC(NC2CN3CCC2CC3)C1
InChIInChI=1S/C14H26N2S/c1-14(2)7-12(9-17-10-14)15-13-8-16-5-3-11(13)4-6-16/h11-13,15H,3-10H2,1-2H3
InChIKeyDQCFZCSCZHYQQU-UHFFFAOYSA-N
XLogP2.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,3-dimethylcyclopentyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 80692543
N-cyclopropyl-1-azabicyclo[2.2.2]octan-3-amine
CID 43121520
5,5-dimethyl-N-(2-methylcyclopentyl)thian-3-amine
CID 79958244
N-(4-methylcyclohexyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43195000
N-(3-ethyl-2-methylcyclopentyl)-5,5-dimethylthian-3-amine
CID 79958329
2-[(5,5-dimethylthian-3-yl)amino]cyclopentane-1-carbonitrile
CID 79958647
1-butyl-N-(5,5-dimethylthian-3-yl)piperidin-4-amine
CID 79958793
N-(1-azabicyclo[2.2.2]octan-3-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65472361
N-(2,6-dimethylcyclohexyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43195015
1-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)piperidin-1-yl]-2-methylpropan-1-one
CID 43747838
N-cyclopropyl-1-azabicyclo[3.2.1]octan-4-amine
CID 105363554
tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]cyclohexyl]carbamate
CID 107241721

Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethylthian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(5,5-dimethylthian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine (CID 79956040) is N-(5,5-dimethylthian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(5,5-dimethylthian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(5,5-dimethylthian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine is CC1(C)CSCC(NC2CN3CCC2CC3)C1.
What is the InChIKey of N-(5,5-dimethylthian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is DQCFZCSCZHYQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-14(2)7-12(9-17-10-14)15-13-8-16-5-3-11(13)4-6-16/h11-13,15H,3-10H2,1-2H3.
What are the key properties of N-(5,5-dimethylthian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(5,5-dimethylthian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 254.44 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethylthian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 79956040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).