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

C15H22N2O2S — CID 66363383

IUPAC3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)CC1Cc2ccccc2O1
InChIInChI=1S/C15H22N2O2S/c1-18-9-8-17(7-6-15(16)20)11-13-10-12-4-2-3-5-14(12)19-13/h2-5,13H,6-11H2,1H3,(H2,16,20)
InChIKeyFGFWYUGRTKJFIF-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.61
Rot. Bonds8

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

3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methoxyethyl)amino]propanethioamide (PubChem CID 66363383) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methoxyethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methoxyethyl)amino]propanethioamide
PubChem CID66363383
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)CC1Cc2ccccc2O1
InChIInChI=1S/C15H22N2O2S/c1-18-9-8-17(7-6-15(16)20)11-13-10-12-4-2-3-5-14(12)19-13/h2-5,13H,6-11H2,1H3,(H2,16,20)
InChIKeyFGFWYUGRTKJFIF-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
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-2-ylmethyl(2-methylpropyl)amino]propanethioamide
CID 66365908
3-[2,3-dihydro-1-benzofuran-3-ylmethyl(2-methoxyethyl)amino]propanethioamide
CID 79229702
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanethioamide
CID 66361177
methyl 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]propanoate
CID 66364601
N'-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-N'-(2-methoxyethyl)propane-1,3-diamine
CID 66365452
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanethioamide
CID 66364311
1-(2,3-dihydro-1-benzofuran-2-yl)-N,N-dimethylmethanamine
CID 2842479
2-(2-bromoethoxy)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylethanamine
CID 114242597
2-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-methoxy-N-methylpropan-1-amine
CID 66364230
2-(2,3-dihydro-1-benzofuran-2-yl)-N-(2-methoxyethyl)ethanamine
CID 66365011
2-[2-methoxyethyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]acetic acid
CID 66362363
3-[(2,6-difluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide
CID 114930223

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methoxyethyl)amino]propanethioamide?
The IUPAC name of 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methoxyethyl)amino]propanethioamide (CID 66363383) is 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methoxyethyl)amino]propanethioamide.
What is the SMILES notation for 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methoxyethyl)amino]propanethioamide?
The canonical SMILES for 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methoxyethyl)amino]propanethioamide is COCCN(CCC(N)=S)CC1Cc2ccccc2O1.
What is the InChIKey of 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methoxyethyl)amino]propanethioamide?
The InChIKey is FGFWYUGRTKJFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-18-9-8-17(7-6-15(16)20)11-13-10-12-4-2-3-5-14(12)19-13/h2-5,13H,6-11H2,1H3,(H2,16,20).
What are the key properties of 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methoxyethyl)amino]propanethioamide?
3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methoxyethyl)amino]propanethioamide has a molecular weight of 294.42 g/mol, XLogP of 1.61, 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-2-ylmethyl(2-methoxyethyl)amino]propanethioamide is sourced from PubChem (CID 66363383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).