3-phenyl-1H-imidazole-2-thione

C9H8N2S — CID 2760384

IUPAC3-phenyl-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1-c1ccccc1
InChIInChI=1S/C9H8N2S/c12-9-10-6-7-11(9)8-4-2-1-3-5-8/h1-7H,(H,10,12)
InChIKeyVXEUGLRMYAXWKM-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.53
Rot. Bonds1

About 3-phenyl-1H-imidazole-2-thione

3-phenyl-1H-imidazole-2-thione (PubChem CID 2760384) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-phenyl-1H-imidazole-2-thione
PubChem CID2760384
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name3-phenyl-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1-c1ccccc1
InChIInChI=1S/C9H8N2S/c12-9-10-6-7-11(9)8-4-2-1-3-5-8/h1-7H,(H,10,12)
InChIKeyVXEUGLRMYAXWKM-UHFFFAOYSA-N
XLogP2.53
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-phenyl-1H-imidazole-2-thione (CID 2760384) is 3-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-phenyl-1H-imidazole-2-thione is S=c1[nH]ccn1-c1ccccc1.
What is the InChIKey of 3-phenyl-1H-imidazole-2-thione?
The InChIKey is VXEUGLRMYAXWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c12-9-10-6-7-11(9)8-4-2-1-3-5-8/h1-7H,(H,10,12).
What are the key properties of 3-phenyl-1H-imidazole-2-thione?
3-phenyl-1H-imidazole-2-thione has a molecular weight of 176.24 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 2760384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).