3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanethioamide

C10H17F3N2OS — CID 103368854

IUPAC3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanethioamide
SMILESCOC1CCCN(CC(C(N)=S)C(F)(F)F)C1
InChIInChI=1S/C10H17F3N2OS/c1-16-7-3-2-4-15(5-7)6-8(9(14)17)10(11,12)13/h7-8H,2-6H2,1H3,(H2,14,17)
InChIKeyUVRXJJMKEYUEQO-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.56
Rot. Bonds4

About 3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanethioamide

3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanethioamide (PubChem CID 103368854) has the molecular formula C10H17F3N2OS and a molecular weight of 270.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanethioamide
PubChem CID103368854
Molecular FormulaC10H17F3N2OS
Molecular Weight270.32 g/mol
Exact Mass270.10
IUPAC Name3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanethioamide
SMILESCOC1CCCN(CC(C(N)=S)C(F)(F)F)C1
InChIInChI=1S/C10H17F3N2OS/c1-16-7-3-2-4-15(5-7)6-8(9(14)17)10(11,12)13/h7-8H,2-6H2,1H3,(H2,14,17)
InChIKeyUVRXJJMKEYUEQO-UHFFFAOYSA-N
XLogP1.56
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanethioamide (CID 103368854) is 3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanethioamide is COC1CCCN(CC(C(N)=S)C(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanethioamide?
The InChIKey is UVRXJJMKEYUEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2OS/c1-16-7-3-2-4-15(5-7)6-8(9(14)17)10(11,12)13/h7-8H,2-6H2,1H3,(H2,14,17).
What are the key properties of 3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanethioamide has a molecular weight of 270.32 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanethioamide is sourced from PubChem (CID 103368854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).