3-(2,6-dimethylphenyl)-1H-benzimidazole-2-thione

C15H14N2S — CID 82088501

IUPAC3-(2,6-dimethylphenyl)-1H-benzimidazole-2-thione
SMILESCc1cccc(C)c1-n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C15H14N2S/c1-10-6-5-7-11(2)14(10)17-13-9-4-3-8-12(13)16-15(17)18/h3-9H,1-2H3,(H,16,18)
InChIKeyMUVVYXVIJFXGMF-UHFFFAOYSA-N
MW254.36 g/mol
LogP4.30
Rot. Bonds1

About 3-(2,6-dimethylphenyl)-1H-benzimidazole-2-thione

3-(2,6-dimethylphenyl)-1H-benzimidazole-2-thione (PubChem CID 82088501) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-1H-benzimidazole-2-thione
PubChem CID82088501
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name3-(2,6-dimethylphenyl)-1H-benzimidazole-2-thione
SMILESCc1cccc(C)c1-n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C15H14N2S/c1-10-6-5-7-11(2)14(10)17-13-9-4-3-8-12(13)16-15(17)18/h3-9H,1-2H3,(H,16,18)
InChIKeyMUVVYXVIJFXGMF-UHFFFAOYSA-N
XLogP4.30
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-6-methylphenyl)-1H-benzimidazole-2-thione
CID 66251988
3-(4-bromo-3,5-dimethylphenyl)-1H-benzimidazole-2-thione
CID 107575750
3-(5-bromo-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43806265
3-naphthalen-1-yl-1H-benzimidazole-2-thione
CID 29067678
3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione
CID 115378586
3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 29067670
zinc 3-methyl-1H-benzimidazole-2-thione
CID 18320450
3-(2-chloro-4,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 83087303
3-sulfanyl-1H-benzimidazole-2-thione
CID 141193397
3-[4-(sulfanylmethyl)phenyl]-1H-benzimidazole-2-thione
CID 88999888
5-(2,6-dimethylphenyl)-6-sulfanylidene-1,7-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135468411
3-[(5S)-4,5-dimethyl-5-propan-2-ylcyclopenten-1-yl]-1H-benzimidazole-2-thione
CID 70803410

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,6-dimethylphenyl)-1H-benzimidazole-2-thione (CID 82088501) is 3-(2,6-dimethylphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,6-dimethylphenyl)-1H-benzimidazole-2-thione is Cc1cccc(C)c1-n1c(=S)[nH]c2ccccc21.
What is the InChIKey of 3-(2,6-dimethylphenyl)-1H-benzimidazole-2-thione?
The InChIKey is MUVVYXVIJFXGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c1-10-6-5-7-11(2)14(10)17-13-9-4-3-8-12(13)16-15(17)18/h3-9H,1-2H3,(H,16,18).
What are the key properties of 3-(2,6-dimethylphenyl)-1H-benzimidazole-2-thione?
3-(2,6-dimethylphenyl)-1H-benzimidazole-2-thione has a molecular weight of 254.36 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 82088501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).