2-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]propanethioamide

C12H24N2O2S — CID 114266252

IUPAC2-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]propanethioamide
SMILESCC(OCCN1CCC(C(C)O)CC1)C(N)=S
InChIInChI=1S/C12H24N2O2S/c1-9(15)11-3-5-14(6-4-11)7-8-16-10(2)12(13)17/h9-11,15H,3-8H2,1-2H3,(H2,13,17)
InChIKeyKFRYISNMYOLDLH-UHFFFAOYSA-N
MW260.40 g/mol
LogP0.77
Rot. Bonds6

About 2-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]propanethioamide

2-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]propanethioamide (PubChem CID 114266252) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 2-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]propanethioamide.

Molecular Properties

Compound Name2-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]propanethioamide
PubChem CID114266252
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name2-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]propanethioamide
SMILESCC(OCCN1CCC(C(C)O)CC1)C(N)=S
InChIInChI=1S/C12H24N2O2S/c1-9(15)11-3-5-14(6-4-11)7-8-16-10(2)12(13)17/h9-11,15H,3-8H2,1-2H3,(H2,13,17)
InChIKeyKFRYISNMYOLDLH-UHFFFAOYSA-N
XLogP0.77
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]propanethioamide?
The IUPAC name of 2-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]propanethioamide (CID 114266252) is 2-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]propanethioamide.
What is the SMILES notation for 2-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]propanethioamide?
The canonical SMILES for 2-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]propanethioamide is CC(OCCN1CCC(C(C)O)CC1)C(N)=S.
What is the InChIKey of 2-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]propanethioamide?
The InChIKey is KFRYISNMYOLDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-9(15)11-3-5-14(6-4-11)7-8-16-10(2)12(13)17/h9-11,15H,3-8H2,1-2H3,(H2,13,17).
What are the key properties of 2-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]propanethioamide?
2-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]propanethioamide has a molecular weight of 260.40 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]propanethioamide is sourced from PubChem (CID 114266252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).