3-[4-(hydroxymethyl)piperidin-1-yl]pentanethioamide

C11H22N2OS — CID 43367861

IUPAC3-[4-(hydroxymethyl)piperidin-1-yl]pentanethioamide
SMILESCCC(CC(N)=S)N1CCC(CO)CC1
InChIInChI=1S/C11H22N2OS/c1-2-10(7-11(12)15)13-5-3-9(8-14)4-6-13/h9-10,14H,2-8H2,1H3,(H2,12,15)
InChIKeyOBSWLFJOGWGHQS-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.15
Rot. Bonds5

About 3-[4-(hydroxymethyl)piperidin-1-yl]pentanethioamide

3-[4-(hydroxymethyl)piperidin-1-yl]pentanethioamide (PubChem CID 43367861) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)piperidin-1-yl]pentanethioamide.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)piperidin-1-yl]pentanethioamide
PubChem CID43367861
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name3-[4-(hydroxymethyl)piperidin-1-yl]pentanethioamide
SMILESCCC(CC(N)=S)N1CCC(CO)CC1
InChIInChI=1S/C11H22N2OS/c1-2-10(7-11(12)15)13-5-3-9(8-14)4-6-13/h9-10,14H,2-8H2,1H3,(H2,12,15)
InChIKeyOBSWLFJOGWGHQS-UHFFFAOYSA-N
XLogP1.15
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.15
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-(hydroxymethyl)piperidin-1-yl]pentanethioamide?
The IUPAC name of 3-[4-(hydroxymethyl)piperidin-1-yl]pentanethioamide (CID 43367861) is 3-[4-(hydroxymethyl)piperidin-1-yl]pentanethioamide.
What is the SMILES notation for 3-[4-(hydroxymethyl)piperidin-1-yl]pentanethioamide?
The canonical SMILES for 3-[4-(hydroxymethyl)piperidin-1-yl]pentanethioamide is CCC(CC(N)=S)N1CCC(CO)CC1.
What is the InChIKey of 3-[4-(hydroxymethyl)piperidin-1-yl]pentanethioamide?
The InChIKey is OBSWLFJOGWGHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-2-10(7-11(12)15)13-5-3-9(8-14)4-6-13/h9-10,14H,2-8H2,1H3,(H2,12,15).
What are the key properties of 3-[4-(hydroxymethyl)piperidin-1-yl]pentanethioamide?
3-[4-(hydroxymethyl)piperidin-1-yl]pentanethioamide has a molecular weight of 230.38 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)piperidin-1-yl]pentanethioamide is sourced from PubChem (CID 43367861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).