2-(3-aminobutylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide

C12H20N2O2S — CID 66234187

IUPAC2-(3-aminobutylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide
SMILESCC(N)CCSCC(=O)N(C)Cc1ccco1
InChIInChI=1S/C12H20N2O2S/c1-10(13)5-7-17-9-12(15)14(2)8-11-4-3-6-16-11/h3-4,6,10H,5,7-9,13H2,1-2H3
InChIKeyLZUYLRJGPROOLR-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.71
Rot. Bonds7

About 2-(3-aminobutylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide

2-(3-aminobutylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide (PubChem CID 66234187) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-(3-aminobutylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(3-aminobutylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide
PubChem CID66234187
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2-(3-aminobutylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide
SMILESCC(N)CCSCC(=O)N(C)Cc1ccco1
InChIInChI=1S/C12H20N2O2S/c1-10(13)5-7-17-9-12(15)14(2)8-11-4-3-6-16-11/h3-4,6,10H,5,7-9,13H2,1-2H3
InChIKeyLZUYLRJGPROOLR-UHFFFAOYSA-N
XLogP1.71
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(furan-2-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120566075
2-(1-aminopropan-2-ylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 66219613
2-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-methylacetamide
CID 100708985
N-(furan-2-ylmethyl)-N,3-dimethylbutanamide
CID 58845598
4-(furan-2-ylmethylsulfanyl)butan-2-amine
CID 64611326
(2S)-2-amino-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443214
(2S)-2-amino-N-(furan-2-ylmethyl)-N-methyl-4-methylsulfanylbutanamide
CID 61154534
5-[furan-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid
CID 62966065
2-[(3-amino-2-pyridinyl)sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 43300561
2-amino-N-(furan-2-ylmethyl)-N-methylpentanamide;hydrochloride
CID 71757104
2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)-N-methylacetamide
CID 51073014
(2R)-2-chloro-N-(furan-2-ylmethyl)-N-methylpropanamide
CID 42554709

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminobutylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide?
The IUPAC name of 2-(3-aminobutylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide (CID 66234187) is 2-(3-aminobutylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide.
What is the SMILES notation for 2-(3-aminobutylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide?
The canonical SMILES for 2-(3-aminobutylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide is CC(N)CCSCC(=O)N(C)Cc1ccco1.
What is the InChIKey of 2-(3-aminobutylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide?
The InChIKey is LZUYLRJGPROOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-10(13)5-7-17-9-12(15)14(2)8-11-4-3-6-16-11/h3-4,6,10H,5,7-9,13H2,1-2H3.
What are the key properties of 2-(3-aminobutylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide?
2-(3-aminobutylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide has a molecular weight of 256.37 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminobutylsulfanyl)-N-(furan-2-ylmethyl)-N-methylacetamide is sourced from PubChem (CID 66234187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).