4-[(5-bromopyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione

C11H7BrN4OS — CID 136500180

IUPAC4-[(5-bromopyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione
SMILESOc1[nH]c(=S)[nH]c1C=C1C=Nc2ncc(Br)cc21
InChIInChI=1S/C11H7BrN4OS/c12-6-2-7-5(3-13-9(7)14-4-6)1-8-10(17)16-11(18)15-8/h1-4,17H,(H2,15,16,18)
InChIKeyQQCNFKLGZVWCBT-UHFFFAOYSA-N
MW323.18 g/mol
LogP3.19
Rot. Bonds1

About 4-[(5-bromopyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione

4-[(5-bromopyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione (PubChem CID 136500180) has the molecular formula C11H7BrN4OS and a molecular weight of 323.18 g/mol. Its IUPAC name is 4-[(5-bromopyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-[(5-bromopyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione
PubChem CID136500180
Molecular FormulaC11H7BrN4OS
Molecular Weight323.18 g/mol
Exact Mass321.95
IUPAC Name4-[(5-bromopyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione
SMILESOc1[nH]c(=S)[nH]c1C=C1C=Nc2ncc(Br)cc21
InChIInChI=1S/C11H7BrN4OS/c12-6-2-7-5(3-13-9(7)14-4-6)1-8-10(17)16-11(18)15-8/h1-4,17H,(H2,15,16,18)
InChIKeyQQCNFKLGZVWCBT-UHFFFAOYSA-N
XLogP3.19
TPSA77.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[(5-bromopyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-[(5-bromopyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione (CID 136500180) is 4-[(5-bromopyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-[(5-bromopyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-[(5-bromopyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione is Oc1[nH]c(=S)[nH]c1C=C1C=Nc2ncc(Br)cc21.
What is the InChIKey of 4-[(5-bromopyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione?
The InChIKey is QQCNFKLGZVWCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN4OS/c12-6-2-7-5(3-13-9(7)14-4-6)1-8-10(17)16-11(18)15-8/h1-4,17H,(H2,15,16,18).
What are the key properties of 4-[(5-bromopyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione?
4-[(5-bromopyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione has a molecular weight of 323.18 g/mol, XLogP of 3.19, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromopyrrolo[2,3-b]pyridin-3-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 136500180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).