5-bromo-2-(4-isocyanatophenyl)sulfanylpyrimidine

C11H6BrN3OS — CID 169353076

IUPAC5-bromo-2-(4-isocyanatophenyl)sulfanylpyrimidine
SMILESO=C=Nc1ccc(Sc2ncc(Br)cn2)cc1
InChIInChI=1S/C11H6BrN3OS/c12-8-5-13-11(14-6-8)17-10-3-1-9(2-4-10)15-7-16/h1-6H
InChIKeyZLWYMSDWZOEPGN-UHFFFAOYSA-N
MW308.16 g/mol
LogP3.36
Rot. Bonds3

About 5-bromo-2-(4-isocyanatophenyl)sulfanylpyrimidine

5-bromo-2-(4-isocyanatophenyl)sulfanylpyrimidine (PubChem CID 169353076) has the molecular formula C11H6BrN3OS and a molecular weight of 308.16 g/mol. Its IUPAC name is 5-bromo-2-(4-isocyanatophenyl)sulfanylpyrimidine.

Molecular Properties

Compound Name5-bromo-2-(4-isocyanatophenyl)sulfanylpyrimidine
PubChem CID169353076
Molecular FormulaC11H6BrN3OS
Molecular Weight308.16 g/mol
Exact Mass306.94
IUPAC Name5-bromo-2-(4-isocyanatophenyl)sulfanylpyrimidine
SMILESO=C=Nc1ccc(Sc2ncc(Br)cn2)cc1
InChIInChI=1S/C11H6BrN3OS/c12-8-5-13-11(14-6-8)17-10-3-1-9(2-4-10)15-7-16/h1-6H
InChIKeyZLWYMSDWZOEPGN-UHFFFAOYSA-N
XLogP3.36
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-isocyanatophenyl)sulfanylpyrimidine?
The IUPAC name of 5-bromo-2-(4-isocyanatophenyl)sulfanylpyrimidine (CID 169353076) is 5-bromo-2-(4-isocyanatophenyl)sulfanylpyrimidine.
What is the SMILES notation for 5-bromo-2-(4-isocyanatophenyl)sulfanylpyrimidine?
The canonical SMILES for 5-bromo-2-(4-isocyanatophenyl)sulfanylpyrimidine is O=C=Nc1ccc(Sc2ncc(Br)cn2)cc1.
What is the InChIKey of 5-bromo-2-(4-isocyanatophenyl)sulfanylpyrimidine?
The InChIKey is ZLWYMSDWZOEPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN3OS/c12-8-5-13-11(14-6-8)17-10-3-1-9(2-4-10)15-7-16/h1-6H.
What are the key properties of 5-bromo-2-(4-isocyanatophenyl)sulfanylpyrimidine?
5-bromo-2-(4-isocyanatophenyl)sulfanylpyrimidine has a molecular weight of 308.16 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-isocyanatophenyl)sulfanylpyrimidine is sourced from PubChem (CID 169353076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).