N-[amino-(5-bromothiophen-2-yl)methylidene]acetamide

C7H7BrN2OS — CID 123702508

IUPACN-[amino-(5-bromothiophen-2-yl)methylidene]acetamide
SMILESCC(=O)/N=C(\N)c1ccc(Br)s1
InChIInChI=1S/C7H7BrN2OS/c1-4(11)10-7(9)5-2-3-6(8)12-5/h2-3H,1H3,(H2,9,10,11)
InChIKeyNJAYRUULMWCQCY-UHFFFAOYSA-N
MW247.12 g/mol
LogP1.76
Rot. Bonds1

About N-[amino-(5-bromothiophen-2-yl)methylidene]acetamide

N-[amino-(5-bromothiophen-2-yl)methylidene]acetamide (PubChem CID 123702508) has the molecular formula C7H7BrN2OS and a molecular weight of 247.12 g/mol. Its IUPAC name is N-[amino-(5-bromothiophen-2-yl)methylidene]acetamide.

Molecular Properties

Compound NameN-[amino-(5-bromothiophen-2-yl)methylidene]acetamide
PubChem CID123702508
Molecular FormulaC7H7BrN2OS
Molecular Weight247.12 g/mol
Exact Mass245.95
IUPAC NameN-[amino-(5-bromothiophen-2-yl)methylidene]acetamide
SMILESCC(=O)/N=C(\N)c1ccc(Br)s1
InChIInChI=1S/C7H7BrN2OS/c1-4(11)10-7(9)5-2-3-6(8)12-5/h2-3H,1H3,(H2,9,10,11)
InChIKeyNJAYRUULMWCQCY-UHFFFAOYSA-N
XLogP1.76
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[amino-(5-bromothiophen-2-yl)methylidene]acetamide?
The IUPAC name of N-[amino-(5-bromothiophen-2-yl)methylidene]acetamide (CID 123702508) is N-[amino-(5-bromothiophen-2-yl)methylidene]acetamide.
What is the SMILES notation for N-[amino-(5-bromothiophen-2-yl)methylidene]acetamide?
The canonical SMILES for N-[amino-(5-bromothiophen-2-yl)methylidene]acetamide is CC(=O)/N=C(\N)c1ccc(Br)s1.
What is the InChIKey of N-[amino-(5-bromothiophen-2-yl)methylidene]acetamide?
The InChIKey is NJAYRUULMWCQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2OS/c1-4(11)10-7(9)5-2-3-6(8)12-5/h2-3H,1H3,(H2,9,10,11).
What are the key properties of N-[amino-(5-bromothiophen-2-yl)methylidene]acetamide?
N-[amino-(5-bromothiophen-2-yl)methylidene]acetamide has a molecular weight of 247.12 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(5-bromothiophen-2-yl)methylidene]acetamide is sourced from PubChem (CID 123702508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).