5-[[1-(3-nitrophenyl)ethylamino]methyl]thiophene-3-carbonitrile

C14H13N3O2S — CID 79553149

IUPAC5-[[1-(3-nitrophenyl)ethylamino]methyl]thiophene-3-carbonitrile
SMILESCC(NCc1cc(C#N)cs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O2S/c1-10(12-3-2-4-13(6-12)17(18)19)16-8-14-5-11(7-15)9-20-14/h2-6,9-10,16H,8H2,1H3
InChIKeyWRPRXWNEHJJSNI-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.38
Rot. Bonds5

About 5-[[1-(3-nitrophenyl)ethylamino]methyl]thiophene-3-carbonitrile

5-[[1-(3-nitrophenyl)ethylamino]methyl]thiophene-3-carbonitrile (PubChem CID 79553149) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-[[1-(3-nitrophenyl)ethylamino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[1-(3-nitrophenyl)ethylamino]methyl]thiophene-3-carbonitrile
PubChem CID79553149
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name5-[[1-(3-nitrophenyl)ethylamino]methyl]thiophene-3-carbonitrile
SMILESCC(NCc1cc(C#N)cs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O2S/c1-10(12-3-2-4-13(6-12)17(18)19)16-8-14-5-11(7-15)9-20-14/h2-6,9-10,16H,8H2,1H3
InChIKeyWRPRXWNEHJJSNI-UHFFFAOYSA-N
XLogP3.38
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.38
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

5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]thiophene-3-carbonitrile
CID 81376652
3-[1-(3-nitrophenyl)ethylamino]propanenitrile
CID 43183235
5-[[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79539168
5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79614520
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652
1-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 55150037
5-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79538677
N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60943582
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-nitrophenyl)ethanamine
CID 54903276
N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43204431
N-[(4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43183259

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-nitrophenyl)ethylamino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[1-(3-nitrophenyl)ethylamino]methyl]thiophene-3-carbonitrile (CID 79553149) is 5-[[1-(3-nitrophenyl)ethylamino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[1-(3-nitrophenyl)ethylamino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[1-(3-nitrophenyl)ethylamino]methyl]thiophene-3-carbonitrile is CC(NCc1cc(C#N)cs1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-[[1-(3-nitrophenyl)ethylamino]methyl]thiophene-3-carbonitrile?
The InChIKey is WRPRXWNEHJJSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-10(12-3-2-4-13(6-12)17(18)19)16-8-14-5-11(7-15)9-20-14/h2-6,9-10,16H,8H2,1H3.
What are the key properties of 5-[[1-(3-nitrophenyl)ethylamino]methyl]thiophene-3-carbonitrile?
5-[[1-(3-nitrophenyl)ethylamino]methyl]thiophene-3-carbonitrile has a molecular weight of 287.34 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-nitrophenyl)ethylamino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79553149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).