3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanethioamide

C9H16N2O2S — CID 81115930

IUPAC3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanethioamide
SMILESCC1(O)CCN(C(=O)CC(N)=S)CC1
InChIInChI=1S/C9H16N2O2S/c1-9(13)2-4-11(5-3-9)8(12)6-7(10)14/h13H,2-6H2,1H3,(H2,10,14)
InChIKeyCCSOKFXCXKNYOA-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.04
Rot. Bonds2

About 3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanethioamide

3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanethioamide (PubChem CID 81115930) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanethioamide.

Molecular Properties

Compound Name3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanethioamide
PubChem CID81115930
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanethioamide
SMILESCC1(O)CCN(C(=O)CC(N)=S)CC1
InChIInChI=1S/C9H16N2O2S/c1-9(13)2-4-11(5-3-9)8(12)6-7(10)14/h13H,2-6H2,1H3,(H2,10,14)
InChIKeyCCSOKFXCXKNYOA-UHFFFAOYSA-N
XLogP0.04
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanethioamide 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

3-oxo-3-pyrrolidin-1-ylpropanethioamide
CID 2771373
4-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 107404602
2-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-propylpentanethioamide
CID 81115738
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-propan-2-ylsulfanylethanone
CID 80707057
2-cyclopentyl-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706726
4-hydroxy-4-methylpiperidine-1-carboxylic acid
CID 22507740
3-(4-ethoxypiperidin-1-yl)-3-oxopropanethioamide
CID 61215632
1-(4-hydroxy-4-methylpiperidin-1-yl)nonan-1-one
CID 80707384
4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 103356132
N-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]phenyl]acetamide
CID 80702262
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methylphenyl)ethanone
CID 80706813
1-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)cyclopropane-1-carbothioamide
CID 103356137

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanethioamide?
The IUPAC name of 3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanethioamide (CID 81115930) is 3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanethioamide.
What is the SMILES notation for 3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanethioamide?
The canonical SMILES for 3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanethioamide is CC1(O)CCN(C(=O)CC(N)=S)CC1.
What is the InChIKey of 3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanethioamide?
The InChIKey is CCSOKFXCXKNYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-9(13)2-4-11(5-3-9)8(12)6-7(10)14/h13H,2-6H2,1H3,(H2,10,14).
What are the key properties of 3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanethioamide?
3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanethioamide has a molecular weight of 216.31 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanethioamide is sourced from PubChem (CID 81115930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).