3,3,3-trifluoro-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide

C10H17F3N2OS — CID 103368516

IUPAC3,3,3-trifluoro-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide
SMILESNC(=S)C(CN1CCC(CO)CC1)C(F)(F)F
InChIInChI=1S/C10H17F3N2OS/c11-10(12,13)8(9(14)17)5-15-3-1-7(6-16)2-4-15/h7-8,16H,1-6H2,(H2,14,17)
InChIKeyXFMIZVNHUJVXFJ-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.16
Rot. Bonds4

About 3,3,3-trifluoro-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide

3,3,3-trifluoro-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide (PubChem CID 103368516) has the molecular formula C10H17F3N2OS and a molecular weight of 270.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide
PubChem CID103368516
Molecular FormulaC10H17F3N2OS
Molecular Weight270.32 g/mol
Exact Mass270.10
IUPAC Name3,3,3-trifluoro-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide
SMILESNC(=S)C(CN1CCC(CO)CC1)C(F)(F)F
InChIInChI=1S/C10H17F3N2OS/c11-10(12,13)8(9(14)17)5-15-3-1-7(6-16)2-4-15/h7-8,16H,1-6H2,(H2,14,17)
InChIKeyXFMIZVNHUJVXFJ-UHFFFAOYSA-N
XLogP1.16
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.16
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-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide (CID 103368516) is 3,3,3-trifluoro-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide is NC(=S)C(CN1CCC(CO)CC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide?
The InChIKey is XFMIZVNHUJVXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2OS/c11-10(12,13)8(9(14)17)5-15-3-1-7(6-16)2-4-15/h7-8,16H,1-6H2,(H2,14,17).
What are the key properties of 3,3,3-trifluoro-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide?
3,3,3-trifluoro-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide has a molecular weight of 270.32 g/mol, XLogP of 1.16, 4 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-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide is sourced from PubChem (CID 103368516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).