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

C9H15F3N2OS — CID 103368596

IUPAC3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanethioamide
SMILESNC(=S)C(CN1CCCC(O)C1)C(F)(F)F
InChIInChI=1S/C9H15F3N2OS/c10-9(11,12)7(8(13)16)5-14-3-1-2-6(15)4-14/h6-7,15H,1-5H2,(H2,13,16)
InChIKeyKYJXSKJURRMUSQ-UHFFFAOYSA-N
MW256.29 g/mol
LogP0.91
Rot. Bonds3

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

3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanethioamide (PubChem CID 103368596) has the molecular formula C9H15F3N2OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanethioamide
PubChem CID103368596
Molecular FormulaC9H15F3N2OS
Molecular Weight256.29 g/mol
Exact Mass256.09
IUPAC Name3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanethioamide
SMILESNC(=S)C(CN1CCCC(O)C1)C(F)(F)F
InChIInChI=1S/C9H15F3N2OS/c10-9(11,12)7(8(13)16)5-14-3-1-2-6(15)4-14/h6-7,15H,1-5H2,(H2,13,16)
InChIKeyKYJXSKJURRMUSQ-UHFFFAOYSA-N
XLogP0.91
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(Aminomethyl)-3,3,3-trifluoropropyl]piperidin-3-ol
CID 103366159
3,3,3-Trifluoro-2-[(4-hydroxypiperidin-1-yl)methyl]propanethioamide
CID 103368498
3,3,3-Trifluoro-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide
CID 103368516
3,3,3-Trifluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide
CID 103368569
3,3,3-Trifluoro-2-[(3-propoxypiperidin-1-yl)methyl]propanethioamide
CID 103368632
3,3,3-Trifluoro-2-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]propanethioamide
CID 103368838
3,3,3-Trifluoro-2-[(3-methoxypiperidin-1-yl)methyl]propanethioamide
CID 103368854
3,3,3-Trifluoro-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]propanethioamide
CID 106836023
2-[(3-Ethoxypiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 113807814
3,3,3-Trifluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]propanethioamide
CID 113807863
3,3,3-Trifluoro-2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]propanethioamide
CID 113807868
3-(3-Hydroxypiperidin-1-yl)propanethioamide
CID 61434503

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanethioamide (CID 103368596) is 3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanethioamide is NC(=S)C(CN1CCCC(O)C1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanethioamide?
The InChIKey is KYJXSKJURRMUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2OS/c10-9(11,12)7(8(13)16)5-14-3-1-2-6(15)4-14/h6-7,15H,1-5H2,(H2,13,16).
What are the key properties of 3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(3-hydroxypiperidin-1-yl)methyl]propanethioamide has a molecular weight of 256.29 g/mol, XLogP of 0.91, 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-hydroxypiperidin-1-yl)methyl]propanethioamide is sourced from PubChem (CID 103368596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).