3-[(4-bromophenyl)methyl]-4-hydroxy-5-(indol-3-ylidenemethyl)-1H-imidazole-2-thione

C19H14BrN3OS — CID 137083185

IUPAC3-[(4-bromophenyl)methyl]-4-hydroxy-5-(indol-3-ylidenemethyl)-1H-imidazole-2-thione
SMILESOc1c(C=C2C=Nc3ccccc32)[nH]c(=S)n1Cc1ccc(Br)cc1
InChIInChI=1S/C19H14BrN3OS/c20-14-7-5-12(6-8-14)11-23-18(24)17(22-19(23)25)9-13-10-21-16-4-2-1-3-15(13)16/h1-10,24H,11H2,(H,22,25)
InChIKeyWXMIZUNWYRQLCZ-UHFFFAOYSA-N
MW412.31 g/mol
LogP5.32
Rot. Bonds3

About 3-[(4-bromophenyl)methyl]-4-hydroxy-5-(indol-3-ylidenemethyl)-1H-imidazole-2-thione

3-[(4-bromophenyl)methyl]-4-hydroxy-5-(indol-3-ylidenemethyl)-1H-imidazole-2-thione (PubChem CID 137083185) has the molecular formula C19H14BrN3OS and a molecular weight of 412.31 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-4-hydroxy-5-(indol-3-ylidenemethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-4-hydroxy-5-(indol-3-ylidenemethyl)-1H-imidazole-2-thione
PubChem CID137083185
Molecular FormulaC19H14BrN3OS
Molecular Weight412.31 g/mol
Exact Mass411.00
IUPAC Name3-[(4-bromophenyl)methyl]-4-hydroxy-5-(indol-3-ylidenemethyl)-1H-imidazole-2-thione
SMILESOc1c(C=C2C=Nc3ccccc32)[nH]c(=S)n1Cc1ccc(Br)cc1
InChIInChI=1S/C19H14BrN3OS/c20-14-7-5-12(6-8-14)11-23-18(24)17(22-19(23)25)9-13-10-21-16-4-2-1-3-15(13)16/h1-10,24H,11H2,(H,22,25)
InChIKeyWXMIZUNWYRQLCZ-UHFFFAOYSA-N
XLogP5.32
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.31
LogP ≤ 55.32
H-Bond Donors ≤ 52
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 3-[(4-bromophenyl)methyl]-4-hydroxy-5-(indol-3-ylidenemethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-[(4-bromophenyl)methyl]-4-hydroxy-5-(indol-3-ylidenemethyl)-1H-imidazole-2-thione (CID 137083185) is 3-[(4-bromophenyl)methyl]-4-hydroxy-5-(indol-3-ylidenemethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-4-hydroxy-5-(indol-3-ylidenemethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-4-hydroxy-5-(indol-3-ylidenemethyl)-1H-imidazole-2-thione is Oc1c(C=C2C=Nc3ccccc32)[nH]c(=S)n1Cc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-4-hydroxy-5-(indol-3-ylidenemethyl)-1H-imidazole-2-thione?
The InChIKey is WXMIZUNWYRQLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3OS/c20-14-7-5-12(6-8-14)11-23-18(24)17(22-19(23)25)9-13-10-21-16-4-2-1-3-15(13)16/h1-10,24H,11H2,(H,22,25).
What are the key properties of 3-[(4-bromophenyl)methyl]-4-hydroxy-5-(indol-3-ylidenemethyl)-1H-imidazole-2-thione?
3-[(4-bromophenyl)methyl]-4-hydroxy-5-(indol-3-ylidenemethyl)-1H-imidazole-2-thione has a molecular weight of 412.31 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-4-hydroxy-5-(indol-3-ylidenemethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 137083185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).