3-(4-methylphenyl)-1H-benzimidazole-2-thione

C14H12N2S — CID 5103145

IUPAC3-(4-methylphenyl)-1H-benzimidazole-2-thione
SMILESCc1ccc(-n2c(=S)[nH]c3ccccc32)cc1
InChIInChI=1S/C14H12N2S/c1-10-6-8-11(9-7-10)16-13-5-3-2-4-12(13)15-14(16)17/h2-9H,1H3,(H,15,17)
InChIKeyFHXWTJWSGIXRKE-UHFFFAOYSA-N
MW240.33 g/mol
LogP4.00
Rot. Bonds1

About 3-(4-methylphenyl)-1H-benzimidazole-2-thione

3-(4-methylphenyl)-1H-benzimidazole-2-thione (PubChem CID 5103145) has the molecular formula C14H12N2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-methylphenyl)-1H-benzimidazole-2-thione
PubChem CID5103145
Molecular FormulaC14H12N2S
Molecular Weight240.33 g/mol
Exact Mass240.07
IUPAC Name3-(4-methylphenyl)-1H-benzimidazole-2-thione
SMILESCc1ccc(-n2c(=S)[nH]c3ccccc32)cc1
InChIInChI=1S/C14H12N2S/c1-10-6-8-11(9-7-10)16-13-5-3-2-4-12(13)15-14(16)17/h2-9H,1H3,(H,15,17)
InChIKeyFHXWTJWSGIXRKE-UHFFFAOYSA-N
XLogP4.00
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 54.00
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-(4-methylphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-methylphenyl)-1H-benzimidazole-2-thione (CID 5103145) is 3-(4-methylphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-methylphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-methylphenyl)-1H-benzimidazole-2-thione is Cc1ccc(-n2c(=S)[nH]c3ccccc32)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1H-benzimidazole-2-thione?
The InChIKey is FHXWTJWSGIXRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S/c1-10-6-8-11(9-7-10)16-13-5-3-2-4-12(13)15-14(16)17/h2-9H,1H3,(H,15,17).
What are the key properties of 3-(4-methylphenyl)-1H-benzimidazole-2-thione?
3-(4-methylphenyl)-1H-benzimidazole-2-thione has a molecular weight of 240.33 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 5103145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).