1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine

C12H14N2O3S — CID 54952740

IUPAC1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
SMILESCc1ccc(C(C)NCc2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C12H14N2O3S/c1-8-3-5-11(18-8)9(2)13-7-10-4-6-12(17-10)14(15)16/h3-6,9,13H,7H2,1-2H3
InChIKeyPZDFINLCKLAFMF-UHFFFAOYSA-N
MW266.32 g/mol
LogP3.41
Rot. Bonds5

About 1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine

1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine (PubChem CID 54952740) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
PubChem CID54952740
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
SMILESCc1ccc(C(C)NCc2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C12H14N2O3S/c1-8-3-5-11(18-8)9(2)13-7-10-4-6-12(17-10)14(15)16/h3-6,9,13H,7H2,1-2H3
InChIKeyPZDFINLCKLAFMF-UHFFFAOYSA-N
XLogP3.41
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 53.41
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

1-(5-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 60875775
1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 54863069
N-[(5-methylthiophen-2-yl)-(5-nitrofuran-2-yl)methyl]ethanamine
CID 43488090
1-(2-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 43767868
(1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 81348306
1-(5-methylthiophen-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 61218700
1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 43767841
N-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine
CID 63012785
4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol
CID 61245533
4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine
CID 63378653
N-ethyl-1-(5-methylthiophen-2-yl)ethanamine
CID 24705103
3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904590

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine?
The IUPAC name of 1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine (CID 54952740) is 1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine is Cc1ccc(C(C)NCc2ccc([N+](=O)[O-])o2)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine?
The InChIKey is PZDFINLCKLAFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-8-3-5-11(18-8)9(2)13-7-10-4-6-12(17-10)14(15)16/h3-6,9,13H,7H2,1-2H3.
What are the key properties of 1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine?
1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine has a molecular weight of 266.32 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 54952740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).