3-benzyl-5-(3-chlorophenyl)-1H-benzimidazole-2-thione

C20H15ClN2S — CID 10020808

IUPAC3-benzyl-5-(3-chlorophenyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(-c3cccc(Cl)c3)cc2n1Cc1ccccc1
InChIInChI=1S/C20H15ClN2S/c21-17-8-4-7-15(11-17)16-9-10-18-19(12-16)23(20(24)22-18)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,22,24)
InChIKeyLODKNPWLMHMIRL-UHFFFAOYSA-N
MW350.87 g/mol
LogP6.07
Rot. Bonds3

About 3-benzyl-5-(3-chlorophenyl)-1H-benzimidazole-2-thione

3-benzyl-5-(3-chlorophenyl)-1H-benzimidazole-2-thione (PubChem CID 10020808) has the molecular formula C20H15ClN2S and a molecular weight of 350.87 g/mol. Its IUPAC name is 3-benzyl-5-(3-chlorophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-benzyl-5-(3-chlorophenyl)-1H-benzimidazole-2-thione
PubChem CID10020808
Molecular FormulaC20H15ClN2S
Molecular Weight350.87 g/mol
Exact Mass350.06
IUPAC Name3-benzyl-5-(3-chlorophenyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(-c3cccc(Cl)c3)cc2n1Cc1ccccc1
InChIInChI=1S/C20H15ClN2S/c21-17-8-4-7-15(11-17)16-9-10-18-19(12-16)23(20(24)22-18)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,22,24)
InChIKeyLODKNPWLMHMIRL-UHFFFAOYSA-N
XLogP6.07
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.87
LogP ≤ 56.07
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-5-(3-chlorophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-benzyl-5-(3-chlorophenyl)-1H-benzimidazole-2-thione (CID 10020808) is 3-benzyl-5-(3-chlorophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-benzyl-5-(3-chlorophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-benzyl-5-(3-chlorophenyl)-1H-benzimidazole-2-thione is S=c1[nH]c2ccc(-c3cccc(Cl)c3)cc2n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-(3-chlorophenyl)-1H-benzimidazole-2-thione?
The InChIKey is LODKNPWLMHMIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2S/c21-17-8-4-7-15(11-17)16-9-10-18-19(12-16)23(20(24)22-18)13-14-5-2-1-3-6-14/h1-12H,13H2,(H,22,24).
What are the key properties of 3-benzyl-5-(3-chlorophenyl)-1H-benzimidazole-2-thione?
3-benzyl-5-(3-chlorophenyl)-1H-benzimidazole-2-thione has a molecular weight of 350.87 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(3-chlorophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 10020808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).