4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-dihydroimidazole-2-thione

C12H9N3OS — CID 135966009

IUPAC4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-dihydroimidazole-2-thione
SMILESOc1[nH]c(=S)[nH]c1/C=C1/C=Nc2ccccc21
InChIInChI=1S/C12H9N3OS/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-6,16H,(H2,14,15,17)/b7-5-
InChIKeyJJSXJURNLXDPNB-ALCCZGGFSA-N
MW243.29 g/mol
LogP3.03
Rot. Bonds1

About 4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-dihydroimidazole-2-thione

4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-dihydroimidazole-2-thione (PubChem CID 135966009) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-dihydroimidazole-2-thione
PubChem CID135966009
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-dihydroimidazole-2-thione
SMILESOc1[nH]c(=S)[nH]c1/C=C1/C=Nc2ccccc21
InChIInChI=1S/C12H9N3OS/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-6,16H,(H2,14,15,17)/b7-5-
InChIKeyJJSXJURNLXDPNB-ALCCZGGFSA-N
XLogP3.03
TPSA64.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-dihydroimidazole-2-thione (CID 135966009) is 4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-dihydroimidazole-2-thione is Oc1[nH]c(=S)[nH]c1/C=C1/C=Nc2ccccc21.
What is the InChIKey of 4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-dihydroimidazole-2-thione?
The InChIKey is JJSXJURNLXDPNB-ALCCZGGFSA-N. The full InChI is InChI=1S/C12H9N3OS/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-6,16H,(H2,14,15,17)/b7-5-.
What are the key properties of 4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-dihydroimidazole-2-thione?
4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-dihydroimidazole-2-thione has a molecular weight of 243.29 g/mol, XLogP of 3.03, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 135966009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).