2-[[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-ethylacetamide

C9H12BrN3O2S — CID 126798906

IUPAC2-[[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-ethylacetamide
SMILESCCNC(=O)CON=C(N)c1cc(Br)cs1
InChIInChI=1S/C9H12BrN3O2S/c1-2-12-8(14)4-15-13-9(11)7-3-6(10)5-16-7/h3,5H,2,4H2,1H3,(H2,11,13)(H,12,14)
InChIKeyABMYXKXANLIARR-UHFFFAOYSA-N
MW306.19 g/mol
LogP1.28
Rot. Bonds5

About 2-[[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-ethylacetamide

2-[[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-ethylacetamide (PubChem CID 126798906) has the molecular formula C9H12BrN3O2S and a molecular weight of 306.19 g/mol. Its IUPAC name is 2-[[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-ethylacetamide.

Molecular Properties

Compound Name2-[[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-ethylacetamide
PubChem CID126798906
Molecular FormulaC9H12BrN3O2S
Molecular Weight306.19 g/mol
Exact Mass304.98
IUPAC Name2-[[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-ethylacetamide
SMILESCCNC(=O)CON=C(N)c1cc(Br)cs1
InChIInChI=1S/C9H12BrN3O2S/c1-2-12-8(14)4-15-13-9(11)7-3-6(10)5-16-7/h3,5H,2,4H2,1H3,(H2,11,13)(H,12,14)
InChIKeyABMYXKXANLIARR-UHFFFAOYSA-N
XLogP1.28
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-ethylacetamide?
The IUPAC name of 2-[[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-ethylacetamide (CID 126798906) is 2-[[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-ethylacetamide.
What is the SMILES notation for 2-[[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-ethylacetamide?
The canonical SMILES for 2-[[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-ethylacetamide is CCNC(=O)CON=C(N)c1cc(Br)cs1.
What is the InChIKey of 2-[[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-ethylacetamide?
The InChIKey is ABMYXKXANLIARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2S/c1-2-12-8(14)4-15-13-9(11)7-3-6(10)5-16-7/h3,5H,2,4H2,1H3,(H2,11,13)(H,12,14).
What are the key properties of 2-[[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-ethylacetamide?
2-[[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-ethylacetamide has a molecular weight of 306.19 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(4-bromothiophen-2-yl)methylidene]amino]oxy-N-ethylacetamide is sourced from PubChem (CID 126798906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).