3-benzyl-4-propan-2-yl-1H-imidazole-2-thione

C13H16N2S — CID 12519164

IUPAC3-benzyl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C13H16N2S/c1-10(2)12-8-14-13(16)15(12)9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,14,16)
InChIKeyIJOGTRLDJKGZIP-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.72
Rot. Bonds3

About 3-benzyl-4-propan-2-yl-1H-imidazole-2-thione

3-benzyl-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 12519164) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-benzyl-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-benzyl-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID12519164
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name3-benzyl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C13H16N2S/c1-10(2)12-8-14-13(16)15(12)9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,14,16)
InChIKeyIJOGTRLDJKGZIP-UHFFFAOYSA-N
XLogP3.72
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-benzyl-4-propan-2-yl-1H-imidazole-2-thione 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 3-benzyl-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-benzyl-4-propan-2-yl-1H-imidazole-2-thione (CID 12519164) is 3-benzyl-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-benzyl-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-benzyl-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is IJOGTRLDJKGZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-10(2)12-8-14-13(16)15(12)9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,14,16).
What are the key properties of 3-benzyl-4-propan-2-yl-1H-imidazole-2-thione?
3-benzyl-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 232.35 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 12519164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).