6-bromo-3-[(6-methoxy-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione

C13H11BrN4OS — CID 79306401

IUPAC6-bromo-3-[(6-methoxy-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc(Cn2c(=S)[nH]c3cc(Br)cnc32)cn1
InChIInChI=1S/C13H11BrN4OS/c1-19-11-3-2-8(5-15-11)7-18-12-10(17-13(18)20)4-9(14)6-16-12/h2-6H,7H2,1H3,(H,17,20)
InChIKeyVXGNNPOFTIBTAU-UHFFFAOYSA-N
MW351.23 g/mol
LogP3.31
Rot. Bonds3

About 6-bromo-3-[(6-methoxy-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione

6-bromo-3-[(6-methoxy-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79306401) has the molecular formula C13H11BrN4OS and a molecular weight of 351.23 g/mol. Its IUPAC name is 6-bromo-3-[(6-methoxy-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-bromo-3-[(6-methoxy-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79306401
Molecular FormulaC13H11BrN4OS
Molecular Weight351.23 g/mol
Exact Mass349.98
IUPAC Name6-bromo-3-[(6-methoxy-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc(Cn2c(=S)[nH]c3cc(Br)cnc32)cn1
InChIInChI=1S/C13H11BrN4OS/c1-19-11-3-2-8(5-15-11)7-18-12-10(17-13(18)20)4-9(14)6-16-12/h2-6H,7H2,1H3,(H,17,20)
InChIKeyVXGNNPOFTIBTAU-UHFFFAOYSA-N
XLogP3.31
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(6-methoxy-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-bromo-3-[(6-methoxy-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione (CID 79306401) is 6-bromo-3-[(6-methoxy-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-bromo-3-[(6-methoxy-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-bromo-3-[(6-methoxy-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione is COc1ccc(Cn2c(=S)[nH]c3cc(Br)cnc32)cn1.
What is the InChIKey of 6-bromo-3-[(6-methoxy-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is VXGNNPOFTIBTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4OS/c1-19-11-3-2-8(5-15-11)7-18-12-10(17-13(18)20)4-9(14)6-16-12/h2-6H,7H2,1H3,(H,17,20).
What are the key properties of 6-bromo-3-[(6-methoxy-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
6-bromo-3-[(6-methoxy-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 351.23 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(6-methoxy-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79306401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).