3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-bromopyridine

C7H9BrN2OS — CID 123267119

IUPAC3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-bromopyridine
SMILESCS(N)(=O)=Cc1cncc(Br)c1
InChIInChI=1S/C7H9BrN2OS/c1-12(9,11)5-6-2-7(8)4-10-3-6/h2-5H,1H3,(H2,9,11)
InChIKeyBHDAEBUQJPEWBA-UHFFFAOYSA-N
MW249.13 g/mol
LogP0.78
Rot. Bonds1

About 3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-bromopyridine

3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-bromopyridine (PubChem CID 123267119) has the molecular formula C7H9BrN2OS and a molecular weight of 249.13 g/mol. Its IUPAC name is 3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-bromopyridine.

Molecular Properties

Compound Name3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-bromopyridine
PubChem CID123267119
Molecular FormulaC7H9BrN2OS
Molecular Weight249.13 g/mol
Exact Mass247.96
IUPAC Name3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-bromopyridine
SMILESCS(N)(=O)=Cc1cncc(Br)c1
InChIInChI=1S/C7H9BrN2OS/c1-12(9,11)5-6-2-7(8)4-10-3-6/h2-5H,1H3,(H2,9,11)
InChIKeyBHDAEBUQJPEWBA-UHFFFAOYSA-N
XLogP0.78
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-bromopyridine?
The IUPAC name of 3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-bromopyridine (CID 123267119) is 3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-bromopyridine.
What is the SMILES notation for 3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-bromopyridine?
The canonical SMILES for 3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-bromopyridine is CS(N)(=O)=Cc1cncc(Br)c1.
What is the InChIKey of 3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-bromopyridine?
The InChIKey is BHDAEBUQJPEWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2OS/c1-12(9,11)5-6-2-7(8)4-10-3-6/h2-5H,1H3,(H2,9,11).
What are the key properties of 3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-bromopyridine?
3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-bromopyridine has a molecular weight of 249.13 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-bromopyridine is sourced from PubChem (CID 123267119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).