[3-(2-azabicyclo[2.2.1]heptan-2-yl)-5,5-dimethylthian-3-yl]methanamine

C14H26N2S — CID 79959160

IUPAC[3-(2-azabicyclo[2.2.1]heptan-2-yl)-5,5-dimethylthian-3-yl]methanamine
SMILESCC1(C)CSCC(CN)(N2CC3CCC2C3)C1
InChIInChI=1S/C14H26N2S/c1-13(2)7-14(8-15,10-17-9-13)16-6-11-3-4-12(16)5-11/h11-12H,3-10,15H2,1-2H3
InChIKeyYRYXIIQDDZGLJU-UHFFFAOYSA-N
MW254.44 g/mol
LogP2.33
Rot. Bonds2

About [3-(2-azabicyclo[2.2.1]heptan-2-yl)-5,5-dimethylthian-3-yl]methanamine

[3-(2-azabicyclo[2.2.1]heptan-2-yl)-5,5-dimethylthian-3-yl]methanamine (PubChem CID 79959160) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is [3-(2-azabicyclo[2.2.1]heptan-2-yl)-5,5-dimethylthian-3-yl]methanamine.

Molecular Properties

Compound Name[3-(2-azabicyclo[2.2.1]heptan-2-yl)-5,5-dimethylthian-3-yl]methanamine
PubChem CID79959160
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name[3-(2-azabicyclo[2.2.1]heptan-2-yl)-5,5-dimethylthian-3-yl]methanamine
SMILESCC1(C)CSCC(CN)(N2CC3CCC2C3)C1
InChIInChI=1S/C14H26N2S/c1-13(2)7-14(8-15,10-17-9-13)16-6-11-3-4-12(16)5-11/h11-12H,3-10,15H2,1-2H3
InChIKeyYRYXIIQDDZGLJU-UHFFFAOYSA-N
XLogP2.33
TPSA29.26 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 ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(2-azabicyclo[2.2.1]heptan-2-yl)-5,5-dimethylthian-3-yl]methanamine?
The IUPAC name of [3-(2-azabicyclo[2.2.1]heptan-2-yl)-5,5-dimethylthian-3-yl]methanamine (CID 79959160) is [3-(2-azabicyclo[2.2.1]heptan-2-yl)-5,5-dimethylthian-3-yl]methanamine.
What is the SMILES notation for [3-(2-azabicyclo[2.2.1]heptan-2-yl)-5,5-dimethylthian-3-yl]methanamine?
The canonical SMILES for [3-(2-azabicyclo[2.2.1]heptan-2-yl)-5,5-dimethylthian-3-yl]methanamine is CC1(C)CSCC(CN)(N2CC3CCC2C3)C1.
What is the InChIKey of [3-(2-azabicyclo[2.2.1]heptan-2-yl)-5,5-dimethylthian-3-yl]methanamine?
The InChIKey is YRYXIIQDDZGLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-13(2)7-14(8-15,10-17-9-13)16-6-11-3-4-12(16)5-11/h11-12H,3-10,15H2,1-2H3.
What are the key properties of [3-(2-azabicyclo[2.2.1]heptan-2-yl)-5,5-dimethylthian-3-yl]methanamine?
[3-(2-azabicyclo[2.2.1]heptan-2-yl)-5,5-dimethylthian-3-yl]methanamine has a molecular weight of 254.44 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-azabicyclo[2.2.1]heptan-2-yl)-5,5-dimethylthian-3-yl]methanamine is sourced from PubChem (CID 79959160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).