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

C10H20N2OS — CID 61406909

IUPAC3-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpropanethioamide
SMILESCC(CN1CCCCC1CO)C(N)=S
InChIInChI=1S/C10H20N2OS/c1-8(10(11)14)6-12-5-3-2-4-9(12)7-13/h8-9,13H,2-7H2,1H3,(H2,11,14)
InChIKeyNXLAPBPECMBXTO-UHFFFAOYSA-N
MW216.35 g/mol
LogP0.76
Rot. Bonds4

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

3-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpropanethioamide (PubChem CID 61406909) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpropanethioamide
PubChem CID61406909
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name3-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpropanethioamide
SMILESCC(CN1CCCCC1CO)C(N)=S
InChIInChI=1S/C10H20N2OS/c1-8(10(11)14)6-12-5-3-2-4-9(12)7-13/h8-9,13H,2-7H2,1H3,(H2,11,14)
InChIKeyNXLAPBPECMBXTO-UHFFFAOYSA-N
XLogP0.76
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 50.76
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]-2-methylpropanethioamide?
The IUPAC name of 3-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpropanethioamide (CID 61406909) is 3-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpropanethioamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpropanethioamide?
The canonical SMILES for 3-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpropanethioamide is CC(CN1CCCCC1CO)C(N)=S.
What is the InChIKey of 3-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpropanethioamide?
The InChIKey is NXLAPBPECMBXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-8(10(11)14)6-12-5-3-2-4-9(12)7-13/h8-9,13H,2-7H2,1H3,(H2,11,14).
What are the key properties of 3-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpropanethioamide?
3-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpropanethioamide has a molecular weight of 216.35 g/mol, XLogP of 0.76, 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]-2-methylpropanethioamide is sourced from PubChem (CID 61406909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).