2-[2-(4,4-diethylpiperidin-1-yl)ethoxy]propanethioamide

C14H28N2OS — CID 114266241

IUPAC2-[2-(4,4-diethylpiperidin-1-yl)ethoxy]propanethioamide
SMILESCCC1(CC)CCN(CCOC(C)C(N)=S)CC1
InChIInChI=1S/C14H28N2OS/c1-4-14(5-2)6-8-16(9-7-14)10-11-17-12(3)13(15)18/h12H,4-11H2,1-3H3,(H2,15,18)
InChIKeyOCBUPNZPBRKVJI-UHFFFAOYSA-N
MW272.46 g/mol
LogP2.58
Rot. Bonds7

About 2-[2-(4,4-diethylpiperidin-1-yl)ethoxy]propanethioamide

2-[2-(4,4-diethylpiperidin-1-yl)ethoxy]propanethioamide (PubChem CID 114266241) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is 2-[2-(4,4-diethylpiperidin-1-yl)ethoxy]propanethioamide.

Molecular Properties

Compound Name2-[2-(4,4-diethylpiperidin-1-yl)ethoxy]propanethioamide
PubChem CID114266241
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name2-[2-(4,4-diethylpiperidin-1-yl)ethoxy]propanethioamide
SMILESCCC1(CC)CCN(CCOC(C)C(N)=S)CC1
InChIInChI=1S/C14H28N2OS/c1-4-14(5-2)6-8-16(9-7-14)10-11-17-12(3)13(15)18/h12H,4-11H2,1-3H3,(H2,15,18)
InChIKeyOCBUPNZPBRKVJI-UHFFFAOYSA-N
XLogP2.58
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
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 2-[2-(4,4-diethylpiperidin-1-yl)ethoxy]propanethioamide?
The IUPAC name of 2-[2-(4,4-diethylpiperidin-1-yl)ethoxy]propanethioamide (CID 114266241) is 2-[2-(4,4-diethylpiperidin-1-yl)ethoxy]propanethioamide.
What is the SMILES notation for 2-[2-(4,4-diethylpiperidin-1-yl)ethoxy]propanethioamide?
The canonical SMILES for 2-[2-(4,4-diethylpiperidin-1-yl)ethoxy]propanethioamide is CCC1(CC)CCN(CCOC(C)C(N)=S)CC1.
What is the InChIKey of 2-[2-(4,4-diethylpiperidin-1-yl)ethoxy]propanethioamide?
The InChIKey is OCBUPNZPBRKVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-4-14(5-2)6-8-16(9-7-14)10-11-17-12(3)13(15)18/h12H,4-11H2,1-3H3,(H2,15,18).
What are the key properties of 2-[2-(4,4-diethylpiperidin-1-yl)ethoxy]propanethioamide?
2-[2-(4,4-diethylpiperidin-1-yl)ethoxy]propanethioamide has a molecular weight of 272.46 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-diethylpiperidin-1-yl)ethoxy]propanethioamide is sourced from PubChem (CID 114266241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).