3-(4-hydroxypiperidin-1-yl)-3-oxopropanethioamide

C8H14N2O2S — CID 28942514

IUPAC3-(4-hydroxypiperidin-1-yl)-3-oxopropanethioamide
SMILESNC(=S)CC(=O)N1CCC(O)CC1
InChIInChI=1S/C8H14N2O2S/c9-7(13)5-8(12)10-3-1-6(11)2-4-10/h6,11H,1-5H2,(H2,9,13)
InChIKeyVPWFMTCQVFEYHW-UHFFFAOYSA-N
MW202.28 g/mol
LogP-0.35
Rot. Bonds2

About 3-(4-hydroxypiperidin-1-yl)-3-oxopropanethioamide

3-(4-hydroxypiperidin-1-yl)-3-oxopropanethioamide (PubChem CID 28942514) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 3-(4-hydroxypiperidin-1-yl)-3-oxopropanethioamide.

Molecular Properties

Compound Name3-(4-hydroxypiperidin-1-yl)-3-oxopropanethioamide
PubChem CID28942514
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name3-(4-hydroxypiperidin-1-yl)-3-oxopropanethioamide
SMILESNC(=S)CC(=O)N1CCC(O)CC1
InChIInChI=1S/C8H14N2O2S/c9-7(13)5-8(12)10-3-1-6(11)2-4-10/h6,11H,1-5H2,(H2,9,13)
InChIKeyVPWFMTCQVFEYHW-UHFFFAOYSA-N
XLogP-0.35
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 5-0.35
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-(4-hydroxypiperidin-1-yl)-3-oxopropanethioamide?
The IUPAC name of 3-(4-hydroxypiperidin-1-yl)-3-oxopropanethioamide (CID 28942514) is 3-(4-hydroxypiperidin-1-yl)-3-oxopropanethioamide.
What is the SMILES notation for 3-(4-hydroxypiperidin-1-yl)-3-oxopropanethioamide?
The canonical SMILES for 3-(4-hydroxypiperidin-1-yl)-3-oxopropanethioamide is NC(=S)CC(=O)N1CCC(O)CC1.
What is the InChIKey of 3-(4-hydroxypiperidin-1-yl)-3-oxopropanethioamide?
The InChIKey is VPWFMTCQVFEYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c9-7(13)5-8(12)10-3-1-6(11)2-4-10/h6,11H,1-5H2,(H2,9,13).
What are the key properties of 3-(4-hydroxypiperidin-1-yl)-3-oxopropanethioamide?
3-(4-hydroxypiperidin-1-yl)-3-oxopropanethioamide has a molecular weight of 202.28 g/mol, XLogP of -0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxypiperidin-1-yl)-3-oxopropanethioamide is sourced from PubChem (CID 28942514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).