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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Related Compounds

3-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-N'-hydroxypropanimidamide
CID 79229464
O-(2,3-dihydro-1-benzofuran-3-ylmethyl)hydroxylamine
CID 79426928
N'-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 113405504
3-[(2,6-difluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide
CID 114930223
3-N-(2-methoxyethyl)-3-N-propan-2-yl-3,4-dihydro-2H-chromene-3,4-diamine
CID 82965010
2-(2,3-dihydro-1-benzofuran-3-yl)ethyl acetate
CID 15732877
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methoxybutan-1-amine
CID 79227067
2-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]acetonitrile
CID 79226604
2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N-methylethanamine
CID 114242583
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2-(2-methoxyethoxy)ethanamine
CID 79226040
3-[(5-chlorothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide
CID 55171134
1-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propan-2-ol
CID 79229669

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).