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

C10H20N2OS — CID 61407101

IUPAC3-[2-(hydroxymethyl)piperidin-1-yl]butanethioamide
SMILESCC(CC(N)=S)N1CCCCC1CO
InChIInChI=1S/C10H20N2OS/c1-8(6-10(11)14)12-5-3-2-4-9(12)7-13/h8-9,13H,2-7H2,1H3,(H2,11,14)
InChIKeyHASPNSRXKAHJLL-UHFFFAOYSA-N
MW216.35 g/mol
LogP0.90
Rot. Bonds4

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

3-[2-(hydroxymethyl)piperidin-1-yl]butanethioamide (PubChem CID 61407101) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)piperidin-1-yl]butanethioamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)piperidin-1-yl]butanethioamide
PubChem CID61407101
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name3-[2-(hydroxymethyl)piperidin-1-yl]butanethioamide
SMILESCC(CC(N)=S)N1CCCCC1CO
InChIInChI=1S/C10H20N2OS/c1-8(6-10(11)14)12-5-3-2-4-9(12)7-13/h8-9,13H,2-7H2,1H3,(H2,11,14)
InChIKeyHASPNSRXKAHJLL-UHFFFAOYSA-N
XLogP0.90
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 ≤ 50.90
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]butanethioamide?
The IUPAC name of 3-[2-(hydroxymethyl)piperidin-1-yl]butanethioamide (CID 61407101) is 3-[2-(hydroxymethyl)piperidin-1-yl]butanethioamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)piperidin-1-yl]butanethioamide?
The canonical SMILES for 3-[2-(hydroxymethyl)piperidin-1-yl]butanethioamide is CC(CC(N)=S)N1CCCCC1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)piperidin-1-yl]butanethioamide?
The InChIKey is HASPNSRXKAHJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-8(6-10(11)14)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]butanethioamide?
3-[2-(hydroxymethyl)piperidin-1-yl]butanethioamide has a molecular weight of 216.35 g/mol, XLogP of 0.90, 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]butanethioamide is sourced from PubChem (CID 61407101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).