2-[[5-(aminomethyl)furan-2-yl]methylsulfinyl]-N,N-diethylacetamide

C12H20N2O3S — CID 114232919

IUPAC2-[[5-(aminomethyl)furan-2-yl]methylsulfinyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CS(=O)Cc1ccc(CN)o1
InChIInChI=1S/C12H20N2O3S/c1-3-14(4-2)12(15)9-18(16)8-11-6-5-10(7-13)17-11/h5-6H,3-4,7-9,13H2,1-2H3
InChIKeyKLOXVJPGVJNDCT-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.86
Rot. Bonds7

About 2-[[5-(aminomethyl)furan-2-yl]methylsulfinyl]-N,N-diethylacetamide

2-[[5-(aminomethyl)furan-2-yl]methylsulfinyl]-N,N-diethylacetamide (PubChem CID 114232919) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)furan-2-yl]methylsulfinyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)furan-2-yl]methylsulfinyl]-N,N-diethylacetamide
PubChem CID114232919
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-[[5-(aminomethyl)furan-2-yl]methylsulfinyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CS(=O)Cc1ccc(CN)o1
InChIInChI=1S/C12H20N2O3S/c1-3-14(4-2)12(15)9-18(16)8-11-6-5-10(7-13)17-11/h5-6H,3-4,7-9,13H2,1-2H3
InChIKeyKLOXVJPGVJNDCT-UHFFFAOYSA-N
XLogP0.86
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(((2-Aminoethyl)thio)methyl)-N,N-dimethyl-2-furanmethanamine
CID 162203
4-[(5-Methyl-2-furyl)methyl]-1lambda~6~,4-thiazinane-1,1-dione
CID 3652335
2-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-N-[2-(5-dimethylaminomethyl-furan-2-ylmethylsulfanyl)-ethyl]-acetamide
CID 15164575
[5-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanylmethyl)-furan-2-ylmethyl]-dimethyl-amine
CID 15164576
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 43769538
1-Cyclopropyl-3-(1,1-dioxothiolan-3-yl)-1-[(5-methylfuran-2-yl)methyl]urea
CID 51083435
1-[2-[[5-[(Dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyrrolidine-2,5-dione
CID 134144943
1-[2-[[5-[(Dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-methylpyrrolidine-2,5-dione
CID 134149165
(3S)-N-[(5-methylfuran-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 28332610
N-(furan-2-ylmethyl)-N-methyl-2-[methyl(3-methylsulfonylbutan-2-yl)amino]acetamide
CID 72015083
5-[(dimethylamino)methyl]-N-[3-(methylthio)propyl]-2-furamide
CID 74238127
(2S)-N-(furan-2-ylmethyl)-2-propan-2-ylsulfonylpropanamide
CID 97313649

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)furan-2-yl]methylsulfinyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[5-(aminomethyl)furan-2-yl]methylsulfinyl]-N,N-diethylacetamide (CID 114232919) is 2-[[5-(aminomethyl)furan-2-yl]methylsulfinyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[5-(aminomethyl)furan-2-yl]methylsulfinyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[5-(aminomethyl)furan-2-yl]methylsulfinyl]-N,N-diethylacetamide is CCN(CC)C(=O)CS(=O)Cc1ccc(CN)o1.
What is the InChIKey of 2-[[5-(aminomethyl)furan-2-yl]methylsulfinyl]-N,N-diethylacetamide?
The InChIKey is KLOXVJPGVJNDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-3-14(4-2)12(15)9-18(16)8-11-6-5-10(7-13)17-11/h5-6H,3-4,7-9,13H2,1-2H3.
What are the key properties of 2-[[5-(aminomethyl)furan-2-yl]methylsulfinyl]-N,N-diethylacetamide?
2-[[5-(aminomethyl)furan-2-yl]methylsulfinyl]-N,N-diethylacetamide has a molecular weight of 272.37 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)furan-2-yl]methylsulfinyl]-N,N-diethylacetamide is sourced from PubChem (CID 114232919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).