3-[2,3-dihydro-1-benzofuran-3-ylmethyl(2-methoxyethyl)amino]propanethioamide

C15H22N2O2S — CID 79229702

IUPAC3-[2,3-dihydro-1-benzofuran-3-ylmethyl(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)CC1COc2ccccc21
InChIInChI=1S/C15H22N2O2S/c1-18-9-8-17(7-6-15(16)20)10-12-11-19-14-5-3-2-4-13(12)14/h2-5,12H,6-11H2,1H3,(H2,16,20)
InChIKeyAJBPALVZLOCGOH-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.79
Rot. Bonds8

About 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(2-methoxyethyl)amino]propanethioamide

3-[2,3-dihydro-1-benzofuran-3-ylmethyl(2-methoxyethyl)amino]propanethioamide (PubChem CID 79229702) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(2-methoxyethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2,3-dihydro-1-benzofuran-3-ylmethyl(2-methoxyethyl)amino]propanethioamide
PubChem CID79229702
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name3-[2,3-dihydro-1-benzofuran-3-ylmethyl(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)CC1COc2ccccc21
InChIInChI=1S/C15H22N2O2S/c1-18-9-8-17(7-6-15(16)20)10-12-11-19-14-5-3-2-4-13(12)14/h2-5,12H,6-11H2,1H3,(H2,16,20)
InChIKeyAJBPALVZLOCGOH-UHFFFAOYSA-N
XLogP1.79
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.79
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-[2,3-dihydro-1-benzofuran-3-ylmethyl(2-methoxyethyl)amino]propanethioamide?
The IUPAC name of 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(2-methoxyethyl)amino]propanethioamide (CID 79229702) is 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(2-methoxyethyl)amino]propanethioamide.
What is the SMILES notation for 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(2-methoxyethyl)amino]propanethioamide?
The canonical SMILES for 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(2-methoxyethyl)amino]propanethioamide is COCCN(CCC(N)=S)CC1COc2ccccc21.
What is the InChIKey of 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(2-methoxyethyl)amino]propanethioamide?
The InChIKey is AJBPALVZLOCGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-18-9-8-17(7-6-15(16)20)10-12-11-19-14-5-3-2-4-13(12)14/h2-5,12H,6-11H2,1H3,(H2,16,20).
What are the key properties of 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(2-methoxyethyl)amino]propanethioamide?
3-[2,3-dihydro-1-benzofuran-3-ylmethyl(2-methoxyethyl)amino]propanethioamide has a molecular weight of 294.42 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(2-methoxyethyl)amino]propanethioamide is sourced from PubChem (CID 79229702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).