N-benzylidene-3-bromopyrazine-2-sulfinamide

C11H8BrN3OS — CID 54333721

IUPACN-benzylidene-3-bromopyrazine-2-sulfinamide
SMILESO=S(N=Cc1ccccc1)c1nccnc1Br
InChIInChI=1S/C11H8BrN3OS/c12-10-11(14-7-6-13-10)17(16)15-8-9-4-2-1-3-5-9/h1-8H
InChIKeyTTYSUMBJNZBHIH-UHFFFAOYSA-N
MW310.18 g/mol
LogP2.38
Rot. Bonds3

About N-benzylidene-3-bromopyrazine-2-sulfinamide

N-benzylidene-3-bromopyrazine-2-sulfinamide (PubChem CID 54333721) has the molecular formula C11H8BrN3OS and a molecular weight of 310.18 g/mol. Its IUPAC name is N-benzylidene-3-bromopyrazine-2-sulfinamide.

Molecular Properties

Compound NameN-benzylidene-3-bromopyrazine-2-sulfinamide
PubChem CID54333721
Molecular FormulaC11H8BrN3OS
Molecular Weight310.18 g/mol
Exact Mass308.96
IUPAC NameN-benzylidene-3-bromopyrazine-2-sulfinamide
SMILESO=S(N=Cc1ccccc1)c1nccnc1Br
InChIInChI=1S/C11H8BrN3OS/c12-10-11(14-7-6-13-10)17(16)15-8-9-4-2-1-3-5-9/h1-8H
InChIKeyTTYSUMBJNZBHIH-UHFFFAOYSA-N
XLogP2.38
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzylidene-3-bromopyrazine-2-sulfinamide?
The IUPAC name of N-benzylidene-3-bromopyrazine-2-sulfinamide (CID 54333721) is N-benzylidene-3-bromopyrazine-2-sulfinamide.
What is the SMILES notation for N-benzylidene-3-bromopyrazine-2-sulfinamide?
The canonical SMILES for N-benzylidene-3-bromopyrazine-2-sulfinamide is O=S(N=Cc1ccccc1)c1nccnc1Br.
What is the InChIKey of N-benzylidene-3-bromopyrazine-2-sulfinamide?
The InChIKey is TTYSUMBJNZBHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3OS/c12-10-11(14-7-6-13-10)17(16)15-8-9-4-2-1-3-5-9/h1-8H.
What are the key properties of N-benzylidene-3-bromopyrazine-2-sulfinamide?
N-benzylidene-3-bromopyrazine-2-sulfinamide has a molecular weight of 310.18 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylidene-3-bromopyrazine-2-sulfinamide is sourced from PubChem (CID 54333721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).