3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanethioamide

C12H24N2O2S — CID 63285587

IUPAC3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)CC1CCOCC1
InChIInChI=1S/C12H24N2O2S/c1-15-9-6-14(5-2-12(13)17)10-11-3-7-16-8-4-11/h11H,2-10H2,1H3,(H2,13,17)
InChIKeyUDNUADUYFWSKTD-UHFFFAOYSA-N
MW260.40 g/mol
LogP1.04
Rot. Bonds8

About 3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanethioamide

3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanethioamide (PubChem CID 63285587) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanethioamide
PubChem CID63285587
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)CC1CCOCC1
InChIInChI=1S/C12H24N2O2S/c1-15-9-6-14(5-2-12(13)17)10-11-3-7-16-8-4-11/h11H,2-10H2,1H3,(H2,13,17)
InChIKeyUDNUADUYFWSKTD-UHFFFAOYSA-N
XLogP1.04
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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 3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanethioamide?
The IUPAC name of 3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanethioamide (CID 63285587) is 3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanethioamide.
What is the SMILES notation for 3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanethioamide?
The canonical SMILES for 3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanethioamide is COCCN(CCC(N)=S)CC1CCOCC1.
What is the InChIKey of 3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanethioamide?
The InChIKey is UDNUADUYFWSKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-15-9-6-14(5-2-12(13)17)10-11-3-7-16-8-4-11/h11H,2-10H2,1H3,(H2,13,17).
What are the key properties of 3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanethioamide?
3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanethioamide has a molecular weight of 260.40 g/mol, XLogP of 1.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanethioamide is sourced from PubChem (CID 63285587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).