2-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]propanethioamide

C12H24N2O2S — CID 114266242

IUPAC2-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]propanethioamide
SMILESCC(OCCN(C)CC1CCOCC1)C(N)=S
InChIInChI=1S/C12H24N2O2S/c1-10(12(13)17)16-8-5-14(2)9-11-3-6-15-7-4-11/h10-11H,3-9H2,1-2H3,(H2,13,17)
InChIKeyQDAHZAAAMMAJKS-UHFFFAOYSA-N
MW260.40 g/mol
LogP1.04
Rot. Bonds7

About 2-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]propanethioamide

2-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]propanethioamide (PubChem CID 114266242) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 2-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]propanethioamide.

Molecular Properties

Compound Name2-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]propanethioamide
PubChem CID114266242
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name2-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]propanethioamide
SMILESCC(OCCN(C)CC1CCOCC1)C(N)=S
InChIInChI=1S/C12H24N2O2S/c1-10(12(13)17)16-8-5-14(2)9-11-3-6-15-7-4-11/h10-11H,3-9H2,1-2H3,(H2,13,17)
InChIKeyQDAHZAAAMMAJKS-UHFFFAOYSA-N
XLogP1.04
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.04
H-Bond Donors ≤ 51
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-[methyl(oxan-4-ylmethyl)amino]ethoxy]propanethioamide?
The IUPAC name of 2-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]propanethioamide (CID 114266242) is 2-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]propanethioamide.
What is the SMILES notation for 2-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]propanethioamide?
The canonical SMILES for 2-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]propanethioamide is CC(OCCN(C)CC1CCOCC1)C(N)=S.
What is the InChIKey of 2-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]propanethioamide?
The InChIKey is QDAHZAAAMMAJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-10(12(13)17)16-8-5-14(2)9-11-3-6-15-7-4-11/h10-11H,3-9H2,1-2H3,(H2,13,17).
What are the key properties of 2-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]propanethioamide?
2-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]propanethioamide has a molecular weight of 260.40 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]propanethioamide is sourced from PubChem (CID 114266242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).