2-methyl-3-methylsulfanyl-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine

C10H16N2O3S — CID 63981267

IUPAC2-methyl-3-methylsulfanyl-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
SMILESCSCC(C)CNCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H16N2O3S/c1-8(7-16-2)5-11-6-9-3-4-10(15-9)12(13)14/h3-4,8,11H,5-7H2,1-2H3
InChIKeyNEDIICKAUHUUOE-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.28
Rot. Bonds7

About 2-methyl-3-methylsulfanyl-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine

2-methyl-3-methylsulfanyl-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine (PubChem CID 63981267) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-methyl-3-methylsulfanyl-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-methylsulfanyl-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
PubChem CID63981267
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name2-methyl-3-methylsulfanyl-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
SMILESCSCC(C)CNCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H16N2O3S/c1-8(7-16-2)5-11-6-9-3-4-10(15-9)12(13)14/h3-4,8,11H,5-7H2,1-2H3
InChIKeyNEDIICKAUHUUOE-UHFFFAOYSA-N
XLogP2.28
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904590
2-methyl-3-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 63965278
3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine
CID 43771607
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
N-[(5-nitrofuran-2-yl)methyl]prop-2-en-1-amine
CID 43755376
(5-nitrofuran-2-yl)methylhydrazine;dihydrochloride
CID 132585338
N-(1-benzofuran-2-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine
CID 63981918
1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 54863069
(1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 81348306
4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol
CID 61245533
N,N-diethyl-2-[(5-nitrofuran-2-yl)methylamino]acetamide
CID 112689839
4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine
CID 63378653

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylsulfanyl-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine?
The IUPAC name of 2-methyl-3-methylsulfanyl-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine (CID 63981267) is 2-methyl-3-methylsulfanyl-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-3-methylsulfanyl-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for 2-methyl-3-methylsulfanyl-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine is CSCC(C)CNCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-methyl-3-methylsulfanyl-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine?
The InChIKey is NEDIICKAUHUUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-8(7-16-2)5-11-6-9-3-4-10(15-9)12(13)14/h3-4,8,11H,5-7H2,1-2H3.
What are the key properties of 2-methyl-3-methylsulfanyl-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine?
2-methyl-3-methylsulfanyl-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine has a molecular weight of 244.32 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylsulfanyl-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 63981267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).