3-(2-bromophenyl)sulfanylpyrazine-2-carboximidamide

C11H9BrN4S — CID 62685598

IUPAC3-(2-bromophenyl)sulfanylpyrazine-2-carboximidamide
SMILES[H]/N=C(\N)c1nccnc1Sc1ccccc1Br
InChIInChI=1S/C11H9BrN4S/c12-7-3-1-2-4-8(7)17-11-9(10(13)14)15-5-6-16-11/h1-6H,(H3,13,14)
InChIKeyQQEKPUYHUVYGPT-UHFFFAOYSA-N
MW309.19 g/mol
LogP2.67
Rot. Bonds3

About 3-(2-bromophenyl)sulfanylpyrazine-2-carboximidamide

3-(2-bromophenyl)sulfanylpyrazine-2-carboximidamide (PubChem CID 62685598) has the molecular formula C11H9BrN4S and a molecular weight of 309.19 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfanylpyrazine-2-carboximidamide.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfanylpyrazine-2-carboximidamide
PubChem CID62685598
Molecular FormulaC11H9BrN4S
Molecular Weight309.19 g/mol
Exact Mass307.97
IUPAC Name3-(2-bromophenyl)sulfanylpyrazine-2-carboximidamide
SMILES[H]/N=C(\N)c1nccnc1Sc1ccccc1Br
InChIInChI=1S/C11H9BrN4S/c12-7-3-1-2-4-8(7)17-11-9(10(13)14)15-5-6-16-11/h1-6H,(H3,13,14)
InChIKeyQQEKPUYHUVYGPT-UHFFFAOYSA-N
XLogP2.67
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 52.67
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)sulfanylpyrazine-2-carboximidamide?
The IUPAC name of 3-(2-bromophenyl)sulfanylpyrazine-2-carboximidamide (CID 62685598) is 3-(2-bromophenyl)sulfanylpyrazine-2-carboximidamide.
What is the SMILES notation for 3-(2-bromophenyl)sulfanylpyrazine-2-carboximidamide?
The canonical SMILES for 3-(2-bromophenyl)sulfanylpyrazine-2-carboximidamide is [H]/N=C(\N)c1nccnc1Sc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)sulfanylpyrazine-2-carboximidamide?
The InChIKey is QQEKPUYHUVYGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4S/c12-7-3-1-2-4-8(7)17-11-9(10(13)14)15-5-6-16-11/h1-6H,(H3,13,14).
What are the key properties of 3-(2-bromophenyl)sulfanylpyrazine-2-carboximidamide?
3-(2-bromophenyl)sulfanylpyrazine-2-carboximidamide has a molecular weight of 309.19 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)sulfanylpyrazine-2-carboximidamide is sourced from PubChem (CID 62685598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).