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

C16H24N2OS — CID 66365908

IUPAC3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methylpropyl)amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)CC1Cc2ccccc2O1
InChIInChI=1S/C16H24N2OS/c1-12(2)10-18(8-7-16(17)20)11-14-9-13-5-3-4-6-15(13)19-14/h3-6,12,14H,7-11H2,1-2H3,(H2,17,20)
InChIKeyMHDCYBXBCZQHCA-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.62
Rot. Bonds7

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

3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methylpropyl)amino]propanethioamide (PubChem CID 66365908) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methylpropyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methylpropyl)amino]propanethioamide
PubChem CID66365908
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methylpropyl)amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)CC1Cc2ccccc2O1
InChIInChI=1S/C16H24N2OS/c1-12(2)10-18(8-7-16(17)20)11-14-9-13-5-3-4-6-15(13)19-14/h3-6,12,14H,7-11H2,1-2H3,(H2,17,20)
InChIKeyMHDCYBXBCZQHCA-UHFFFAOYSA-N
XLogP2.62
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanethioamide
CID 66361177
3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methoxyethyl)amino]propanethioamide
CID 66363383
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-(2-methylpropyl)amino]propanimidamide
CID 66364514
N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N',2-dimethylpropane-1,3-diamine
CID 66346636
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
3-[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]-2-methylpropanimidamide
CID 66364753
3-[2,3-dihydro-1-benzofuran-2-ylmethyl(propan-2-yl)amino]propanoic acid
CID 66364191
3-[2-methylpropyl(4-phenylbutyl)amino]propanethioamide
CID 114333630
methyl 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]propanoate
CID 66364601
2-[2,3-dihydro-1-benzofuran-2-ylmethyl(prop-2-enyl)amino]ethanol
CID 115698014
2-[2,3-dihydro-1-benzofuran-2-ylmethyl(ethyl)amino]acetonitrile
CID 66363771

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methylpropyl)amino]propanethioamide?
The IUPAC name of 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methylpropyl)amino]propanethioamide (CID 66365908) is 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methylpropyl)amino]propanethioamide.
What is the SMILES notation for 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methylpropyl)amino]propanethioamide?
The canonical SMILES for 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methylpropyl)amino]propanethioamide is CC(C)CN(CCC(N)=S)CC1Cc2ccccc2O1.
What is the InChIKey of 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methylpropyl)amino]propanethioamide?
The InChIKey is MHDCYBXBCZQHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-12(2)10-18(8-7-16(17)20)11-14-9-13-5-3-4-6-15(13)19-14/h3-6,12,14H,7-11H2,1-2H3,(H2,17,20).
What are the key properties of 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methylpropyl)amino]propanethioamide?
3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methylpropyl)amino]propanethioamide has a molecular weight of 292.45 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(2-methylpropyl)amino]propanethioamide is sourced from PubChem (CID 66365908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).