aniline;5-bromo-2-methoxypyridine-3-thiol

C12H13BrN2OS — CID 144889155

IUPACaniline;5-bromo-2-methoxypyridine-3-thiol
SMILESCOc1ncc(Br)cc1S.Nc1ccccc1
InChIInChI=1S/C6H6BrNOS.C6H7N/c1-9-6-5(10)2-4(7)3-8-6;7-6-4-2-1-3-5-6/h2-3,10H,1H3;1-5H,7H2
InChIKeyVARXURJEEGURBX-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.41
Rot. Bonds1

About aniline;5-bromo-2-methoxypyridine-3-thiol

aniline;5-bromo-2-methoxypyridine-3-thiol (PubChem CID 144889155) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is aniline;5-bromo-2-methoxypyridine-3-thiol.

Molecular Properties

Compound Nameaniline;5-bromo-2-methoxypyridine-3-thiol
PubChem CID144889155
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Nameaniline;5-bromo-2-methoxypyridine-3-thiol
SMILESCOc1ncc(Br)cc1S.Nc1ccccc1
InChIInChI=1S/C6H6BrNOS.C6H7N/c1-9-6-5(10)2-4(7)3-8-6;7-6-4-2-1-3-5-6/h2-3,10H,1H3;1-5H,7H2
InChIKeyVARXURJEEGURBX-UHFFFAOYSA-N
XLogP3.41
TPSA48.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aniline;5-bromo-2-methoxypyridine-3-thiol?
The IUPAC name of aniline;5-bromo-2-methoxypyridine-3-thiol (CID 144889155) is aniline;5-bromo-2-methoxypyridine-3-thiol.
What is the SMILES notation for aniline;5-bromo-2-methoxypyridine-3-thiol?
The canonical SMILES for aniline;5-bromo-2-methoxypyridine-3-thiol is COc1ncc(Br)cc1S.Nc1ccccc1.
What is the InChIKey of aniline;5-bromo-2-methoxypyridine-3-thiol?
The InChIKey is VARXURJEEGURBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNOS.C6H7N/c1-9-6-5(10)2-4(7)3-8-6;7-6-4-2-1-3-5-6/h2-3,10H,1H3;1-5H,7H2.
What are the key properties of aniline;5-bromo-2-methoxypyridine-3-thiol?
aniline;5-bromo-2-methoxypyridine-3-thiol has a molecular weight of 313.22 g/mol, XLogP of 3.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;5-bromo-2-methoxypyridine-3-thiol is sourced from PubChem (CID 144889155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).