3-benzyl-4-(4-chlorophenyl)-1H-imidazole-2-thione

C16H13ClN2S — CID 4868391

IUPAC3-benzyl-4-(4-chlorophenyl)-1H-imidazole-2-thione
SMILESS=c1[nH]cc(-c2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C16H13ClN2S/c17-14-8-6-13(7-9-14)15-10-18-16(20)19(15)11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,20)
InChIKeyVWPLZCGHNRMBIF-UHFFFAOYSA-N
MW300.81 g/mol
LogP4.91
Rot. Bonds3

About 3-benzyl-4-(4-chlorophenyl)-1H-imidazole-2-thione

3-benzyl-4-(4-chlorophenyl)-1H-imidazole-2-thione (PubChem CID 4868391) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 3-benzyl-4-(4-chlorophenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-benzyl-4-(4-chlorophenyl)-1H-imidazole-2-thione
PubChem CID4868391
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name3-benzyl-4-(4-chlorophenyl)-1H-imidazole-2-thione
SMILESS=c1[nH]cc(-c2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C16H13ClN2S/c17-14-8-6-13(7-9-14)15-10-18-16(20)19(15)11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,20)
InChIKeyVWPLZCGHNRMBIF-UHFFFAOYSA-N
XLogP4.91
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 54.91
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-4-(4-chlorophenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-benzyl-4-(4-chlorophenyl)-1H-imidazole-2-thione (CID 4868391) is 3-benzyl-4-(4-chlorophenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-benzyl-4-(4-chlorophenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-benzyl-4-(4-chlorophenyl)-1H-imidazole-2-thione is S=c1[nH]cc(-c2ccc(Cl)cc2)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-(4-chlorophenyl)-1H-imidazole-2-thione?
The InChIKey is VWPLZCGHNRMBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c17-14-8-6-13(7-9-14)15-10-18-16(20)19(15)11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,20).
What are the key properties of 3-benzyl-4-(4-chlorophenyl)-1H-imidazole-2-thione?
3-benzyl-4-(4-chlorophenyl)-1H-imidazole-2-thione has a molecular weight of 300.81 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-chlorophenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 4868391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).