3,3,3-trifluoro-2-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]propanethioamide

C10H17F3N2OS — CID 103368838

IUPAC3,3,3-trifluoro-2-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]propanethioamide
SMILESCC1CN(CC(C(N)=S)C(F)(F)F)CCC1O
InChIInChI=1S/C10H17F3N2OS/c1-6-4-15(3-2-8(6)16)5-7(9(14)17)10(11,12)13/h6-8,16H,2-5H2,1H3,(H2,14,17)
InChIKeyOXWWMRFMXZQCNC-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.15
Rot. Bonds3

About 3,3,3-trifluoro-2-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]propanethioamide

3,3,3-trifluoro-2-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]propanethioamide (PubChem CID 103368838) has the molecular formula C10H17F3N2OS and a molecular weight of 270.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]propanethioamide
PubChem CID103368838
Molecular FormulaC10H17F3N2OS
Molecular Weight270.32 g/mol
Exact Mass270.10
IUPAC Name3,3,3-trifluoro-2-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]propanethioamide
SMILESCC1CN(CC(C(N)=S)C(F)(F)F)CCC1O
InChIInChI=1S/C10H17F3N2OS/c1-6-4-15(3-2-8(6)16)5-7(9(14)17)10(11,12)13/h6-8,16H,2-5H2,1H3,(H2,14,17)
InChIKeyOXWWMRFMXZQCNC-UHFFFAOYSA-N
XLogP1.15
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.15
H-Bond Donors ≤ 52
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-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]propanethioamide (CID 103368838) is 3,3,3-trifluoro-2-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]propanethioamide is CC1CN(CC(C(N)=S)C(F)(F)F)CCC1O.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]propanethioamide?
The InChIKey is OXWWMRFMXZQCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2OS/c1-6-4-15(3-2-8(6)16)5-7(9(14)17)10(11,12)13/h6-8,16H,2-5H2,1H3,(H2,14,17).
What are the key properties of 3,3,3-trifluoro-2-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]propanethioamide has a molecular weight of 270.32 g/mol, XLogP of 1.15, 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-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]propanethioamide is sourced from PubChem (CID 103368838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).