methyl 4-bromothiophene-2-carboximidate

C6H6BrNOS — CID 60985228

IUPACmethyl 4-bromothiophene-2-carboximidate
SMILES[H]/N=C(\OC)c1cc(Br)cs1
InChIInChI=1S/C6H6BrNOS/c1-9-6(8)5-2-4(7)3-10-5/h2-3,8H,1H3/b8-6-
InChIKeyXWRJINLRRHAXMY-VURMDHGXSA-N
MW220.09 g/mol
LogP2.48
Rot. Bonds1

About methyl 4-bromothiophene-2-carboximidate

methyl 4-bromothiophene-2-carboximidate (PubChem CID 60985228) has the molecular formula C6H6BrNOS and a molecular weight of 220.09 g/mol. Its IUPAC name is methyl 4-bromothiophene-2-carboximidate.

Molecular Properties

Compound Namemethyl 4-bromothiophene-2-carboximidate
PubChem CID60985228
Molecular FormulaC6H6BrNOS
Molecular Weight220.09 g/mol
Exact Mass218.94
IUPAC Namemethyl 4-bromothiophene-2-carboximidate
SMILES[H]/N=C(\OC)c1cc(Br)cs1
InChIInChI=1S/C6H6BrNOS/c1-9-6(8)5-2-4(7)3-10-5/h2-3,8H,1H3/b8-6-
InChIKeyXWRJINLRRHAXMY-VURMDHGXSA-N
XLogP2.48
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.09
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-bromothiophene-2-carboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromothiophene-2-carboximidate?
The IUPAC name of methyl 4-bromothiophene-2-carboximidate (CID 60985228) is methyl 4-bromothiophene-2-carboximidate.
What is the SMILES notation for methyl 4-bromothiophene-2-carboximidate?
The canonical SMILES for methyl 4-bromothiophene-2-carboximidate is [H]/N=C(\OC)c1cc(Br)cs1.
What is the InChIKey of methyl 4-bromothiophene-2-carboximidate?
The InChIKey is XWRJINLRRHAXMY-VURMDHGXSA-N. The full InChI is InChI=1S/C6H6BrNOS/c1-9-6(8)5-2-4(7)3-10-5/h2-3,8H,1H3/b8-6-.
What are the key properties of methyl 4-bromothiophene-2-carboximidate?
methyl 4-bromothiophene-2-carboximidate has a molecular weight of 220.09 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromothiophene-2-carboximidate is sourced from PubChem (CID 60985228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).