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

C12H21F3N2OS — CID 103368632

IUPAC3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanethioamide
SMILESCCCOC1CCCN(CC(C(N)=S)C(F)(F)F)C1
InChIInChI=1S/C12H21F3N2OS/c1-2-6-18-9-4-3-5-17(7-9)8-10(11(16)19)12(13,14)15/h9-10H,2-8H2,1H3,(H2,16,19)
InChIKeyXUKXZCPYVHKDBU-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.34
Rot. Bonds6

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

3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanethioamide (PubChem CID 103368632) has the molecular formula C12H21F3N2OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanethioamide
PubChem CID103368632
Molecular FormulaC12H21F3N2OS
Molecular Weight298.37 g/mol
Exact Mass298.13
IUPAC Name3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanethioamide
SMILESCCCOC1CCCN(CC(C(N)=S)C(F)(F)F)C1
InChIInChI=1S/C12H21F3N2OS/c1-2-6-18-9-4-3-5-17(7-9)8-10(11(16)19)12(13,14)15/h9-10H,2-8H2,1H3,(H2,16,19)
InChIKeyXUKXZCPYVHKDBU-UHFFFAOYSA-N
XLogP2.34
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.34
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-propoxypiperidin-1-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanethioamide (CID 103368632) is 3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanethioamide is CCCOC1CCCN(CC(C(N)=S)C(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanethioamide?
The InChIKey is XUKXZCPYVHKDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2OS/c1-2-6-18-9-4-3-5-17(7-9)8-10(11(16)19)12(13,14)15/h9-10H,2-8H2,1H3,(H2,16,19).
What are the key properties of 3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanethioamide has a molecular weight of 298.37 g/mol, XLogP of 2.34, 6 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-propoxypiperidin-1-yl)methyl]propanethioamide is sourced from PubChem (CID 103368632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).