3-benzyl-1H-imidazole-2-thione

C10H10N2S — CID 667838

IUPAC3-benzyl-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Cc1ccccc1
InChIInChI=1S/C10H10N2S/c13-10-11-6-7-12(10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,13)
InChIKeyAOCFYLGZVCPZML-UHFFFAOYSA-N
MW190.27 g/mol
LogP2.59
Rot. Bonds2

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

3-benzyl-1H-imidazole-2-thione (PubChem CID 667838) has the molecular formula C10H10N2S and a molecular weight of 190.27 g/mol. Its IUPAC name is 3-benzyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-benzyl-1H-imidazole-2-thione
PubChem CID667838
Molecular FormulaC10H10N2S
Molecular Weight190.27 g/mol
Exact Mass190.06
IUPAC Name3-benzyl-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Cc1ccccc1
InChIInChI=1S/C10H10N2S/c13-10-11-6-7-12(10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,13)
InChIKeyAOCFYLGZVCPZML-UHFFFAOYSA-N
XLogP2.59
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 52.59
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-benzyl-1H-imidazole-2-thione?
The IUPAC name of 3-benzyl-1H-imidazole-2-thione (CID 667838) is 3-benzyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-benzyl-1H-imidazole-2-thione?
The canonical SMILES for 3-benzyl-1H-imidazole-2-thione is S=c1[nH]ccn1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1H-imidazole-2-thione?
The InChIKey is AOCFYLGZVCPZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S/c13-10-11-6-7-12(10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,13).
What are the key properties of 3-benzyl-1H-imidazole-2-thione?
3-benzyl-1H-imidazole-2-thione has a molecular weight of 190.27 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1H-imidazole-2-thione is sourced from PubChem (CID 667838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).