2-benzyl-1H-imidazole;methanedithioic acid

C11H12N2S2 — CID 175933096

IUPAC2-benzyl-1H-imidazole;methanedithioic acid
SMILESS=CS.c1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C10H10N2.CH2S2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10;2-1-3/h1-7H,8H2,(H,11,12);1H,(H,2,3)
InChIKeyLDLVTMJDSUFLBU-UHFFFAOYSA-N
MW236.37 g/mol
LogP2.87
Rot. Bonds2

About 2-benzyl-1H-imidazole;methanedithioic acid

2-benzyl-1H-imidazole;methanedithioic acid (PubChem CID 175933096) has the molecular formula C11H12N2S2 and a molecular weight of 236.37 g/mol. Its IUPAC name is 2-benzyl-1H-imidazole;methanedithioic acid.

Molecular Properties

Compound Name2-benzyl-1H-imidazole;methanedithioic acid
PubChem CID175933096
Molecular FormulaC11H12N2S2
Molecular Weight236.37 g/mol
Exact Mass236.04
IUPAC Name2-benzyl-1H-imidazole;methanedithioic acid
SMILESS=CS.c1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C10H10N2.CH2S2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10;2-1-3/h1-7H,8H2,(H,11,12);1H,(H,2,3)
InChIKeyLDLVTMJDSUFLBU-UHFFFAOYSA-N
XLogP2.87
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-benzyl-1H-imidazole;methanedithioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1H-imidazole;methanedithioic acid?
The IUPAC name of 2-benzyl-1H-imidazole;methanedithioic acid (CID 175933096) is 2-benzyl-1H-imidazole;methanedithioic acid.
What is the SMILES notation for 2-benzyl-1H-imidazole;methanedithioic acid?
The canonical SMILES for 2-benzyl-1H-imidazole;methanedithioic acid is S=CS.c1ccc(Cc2ncc[nH]2)cc1.
What is the InChIKey of 2-benzyl-1H-imidazole;methanedithioic acid?
The InChIKey is LDLVTMJDSUFLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2.CH2S2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10;2-1-3/h1-7H,8H2,(H,11,12);1H,(H,2,3).
What are the key properties of 2-benzyl-1H-imidazole;methanedithioic acid?
2-benzyl-1H-imidazole;methanedithioic acid has a molecular weight of 236.37 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1H-imidazole;methanedithioic acid is sourced from PubChem (CID 175933096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).