3,3,3-trifluoro-2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]propanethioamide

C11H17F3N2OS — CID 103368734

IUPAC3,3,3-trifluoro-2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]propanethioamide
SMILESNC(=S)C(CN1C2CCC1CC(O)C2)C(F)(F)F
InChIInChI=1S/C11H17F3N2OS/c12-11(13,14)9(10(15)18)5-16-6-1-2-7(16)4-8(17)3-6/h6-9,17H,1-5H2,(H2,15,18)
InChIKeyWWPJRFUPZKTRGX-UHFFFAOYSA-N
MW282.33 g/mol
LogP1.44
Rot. Bonds3

About 3,3,3-trifluoro-2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]propanethioamide

3,3,3-trifluoro-2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]propanethioamide (PubChem CID 103368734) has the molecular formula C11H17F3N2OS and a molecular weight of 282.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]propanethioamide
PubChem CID103368734
Molecular FormulaC11H17F3N2OS
Molecular Weight282.33 g/mol
Exact Mass282.10
IUPAC Name3,3,3-trifluoro-2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]propanethioamide
SMILESNC(=S)C(CN1C2CCC1CC(O)C2)C(F)(F)F
InChIInChI=1S/C11H17F3N2OS/c12-11(13,14)9(10(15)18)5-16-6-1-2-7(16)4-8(17)3-6/h6-9,17H,1-5H2,(H2,15,18)
InChIKeyWWPJRFUPZKTRGX-UHFFFAOYSA-N
XLogP1.44
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(4-Amino-1,1,1-trifluorobutan-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 63764823
8-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 103366355
3,3,3-Trifluoro-2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]propanethioamide
CID 103368500
3,3,3-Trifluoro-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]propanethioamide
CID 103368689
3-(3-Hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentanethioamide
CID 63762199
2-(3-Hydroxy-8-azabicyclo[3.2.1]octan-8-yl)butanethioamide
CID 63762206
3-(3-Hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propanethioamide
CID 63762910
2-(3-Hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanethioamide
CID 63763089
5-(3-Hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pentanethioamide
CID 63763800
2-(3-Hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propanethioamide
CID 63763801
4-(3-Hydroxy-8-azabicyclo[3.2.1]octan-8-yl)butanethioamide
CID 63763976
3-(3-Hydroxy-8-azabicyclo[3.2.1]octan-8-yl)butanethioamide
CID 63764684

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]propanethioamide (CID 103368734) is 3,3,3-trifluoro-2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]propanethioamide is NC(=S)C(CN1C2CCC1CC(O)C2)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]propanethioamide?
The InChIKey is WWPJRFUPZKTRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2OS/c12-11(13,14)9(10(15)18)5-16-6-1-2-7(16)4-8(17)3-6/h6-9,17H,1-5H2,(H2,15,18).
What are the key properties of 3,3,3-trifluoro-2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]propanethioamide has a molecular weight of 282.33 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]propanethioamide is sourced from PubChem (CID 103368734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).