3-[2-(hydroxymethyl)piperidin-1-yl]propanethioamide

C9H18N2OS — CID 61406862

IUPAC3-[2-(hydroxymethyl)piperidin-1-yl]propanethioamide
SMILESNC(=S)CCN1CCCCC1CO
InChIInChI=1S/C9H18N2OS/c10-9(13)4-6-11-5-2-1-3-8(11)7-12/h8,12H,1-7H2,(H2,10,13)
InChIKeyISGGSLKFOSPRHV-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.51
Rot. Bonds4

About 3-[2-(hydroxymethyl)piperidin-1-yl]propanethioamide

3-[2-(hydroxymethyl)piperidin-1-yl]propanethioamide (PubChem CID 61406862) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)piperidin-1-yl]propanethioamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)piperidin-1-yl]propanethioamide
PubChem CID61406862
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name3-[2-(hydroxymethyl)piperidin-1-yl]propanethioamide
SMILESNC(=S)CCN1CCCCC1CO
InChIInChI=1S/C9H18N2OS/c10-9(13)4-6-11-5-2-1-3-8(11)7-12/h8,12H,1-7H2,(H2,10,13)
InChIKeyISGGSLKFOSPRHV-UHFFFAOYSA-N
XLogP0.51
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.51
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-[2-(hydroxymethyl)piperidin-1-yl]propanethioamide?
The IUPAC name of 3-[2-(hydroxymethyl)piperidin-1-yl]propanethioamide (CID 61406862) is 3-[2-(hydroxymethyl)piperidin-1-yl]propanethioamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)piperidin-1-yl]propanethioamide?
The canonical SMILES for 3-[2-(hydroxymethyl)piperidin-1-yl]propanethioamide is NC(=S)CCN1CCCCC1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)piperidin-1-yl]propanethioamide?
The InChIKey is ISGGSLKFOSPRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c10-9(13)4-6-11-5-2-1-3-8(11)7-12/h8,12H,1-7H2,(H2,10,13).
What are the key properties of 3-[2-(hydroxymethyl)piperidin-1-yl]propanethioamide?
3-[2-(hydroxymethyl)piperidin-1-yl]propanethioamide has a molecular weight of 202.32 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)piperidin-1-yl]propanethioamide is sourced from PubChem (CID 61406862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).