3-benzyl-1H-benzimidazole-2-thione

C14H12N2S — CID 764299

IUPAC3-benzyl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C14H12N2S/c17-14-15-12-8-4-5-9-13(12)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,17)
InChIKeyNPCKYDJGUXAGPP-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.75
Rot. Bonds2

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

3-benzyl-1H-benzimidazole-2-thione (PubChem CID 764299) has the molecular formula C14H12N2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-benzyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-benzyl-1H-benzimidazole-2-thione
PubChem CID764299
Molecular FormulaC14H12N2S
Molecular Weight240.33 g/mol
Exact Mass240.07
IUPAC Name3-benzyl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C14H12N2S/c17-14-15-12-8-4-5-9-13(12)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,17)
InChIKeyNPCKYDJGUXAGPP-UHFFFAOYSA-N
XLogP3.75
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.75
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-benzimidazole-2-thione?
The IUPAC name of 3-benzyl-1H-benzimidazole-2-thione (CID 764299) is 3-benzyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-benzyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-benzyl-1H-benzimidazole-2-thione is S=c1[nH]c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1H-benzimidazole-2-thione?
The InChIKey is NPCKYDJGUXAGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S/c17-14-15-12-8-4-5-9-13(12)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,17).
What are the key properties of 3-benzyl-1H-benzimidazole-2-thione?
3-benzyl-1H-benzimidazole-2-thione has a molecular weight of 240.33 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 764299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).