3-(2-chloro-6-methylphenyl)-1H-benzimidazole-2-thione

C14H11ClN2S — CID 66251988

IUPAC3-(2-chloro-6-methylphenyl)-1H-benzimidazole-2-thione
SMILESCc1cccc(Cl)c1-n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C14H11ClN2S/c1-9-5-4-6-10(15)13(9)17-12-8-3-2-7-11(12)16-14(17)18/h2-8H,1H3,(H,16,18)
InChIKeyPEFIGPPUQGWFKP-UHFFFAOYSA-N
MW274.78 g/mol
LogP4.65
Rot. Bonds1

About 3-(2-chloro-6-methylphenyl)-1H-benzimidazole-2-thione

3-(2-chloro-6-methylphenyl)-1H-benzimidazole-2-thione (PubChem CID 66251988) has the molecular formula C14H11ClN2S and a molecular weight of 274.78 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-chloro-6-methylphenyl)-1H-benzimidazole-2-thione
PubChem CID66251988
Molecular FormulaC14H11ClN2S
Molecular Weight274.78 g/mol
Exact Mass274.03
IUPAC Name3-(2-chloro-6-methylphenyl)-1H-benzimidazole-2-thione
SMILESCc1cccc(Cl)c1-n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C14H11ClN2S/c1-9-5-4-6-10(15)13(9)17-12-8-3-2-7-11(12)16-14(17)18/h2-8H,1H3,(H,16,18)
InChIKeyPEFIGPPUQGWFKP-UHFFFAOYSA-N
XLogP4.65
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.78
LogP ≤ 54.65
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-(2-chloro-6-methylphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-chloro-6-methylphenyl)-1H-benzimidazole-2-thione (CID 66251988) is 3-(2-chloro-6-methylphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-chloro-6-methylphenyl)-1H-benzimidazole-2-thione is Cc1cccc(Cl)c1-n1c(=S)[nH]c2ccccc21.
What is the InChIKey of 3-(2-chloro-6-methylphenyl)-1H-benzimidazole-2-thione?
The InChIKey is PEFIGPPUQGWFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2S/c1-9-5-4-6-10(15)13(9)17-12-8-3-2-7-11(12)16-14(17)18/h2-8H,1H3,(H,16,18).
What are the key properties of 3-(2-chloro-6-methylphenyl)-1H-benzimidazole-2-thione?
3-(2-chloro-6-methylphenyl)-1H-benzimidazole-2-thione has a molecular weight of 274.78 g/mol, XLogP of 4.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methylphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66251988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).