3-(2,6-difluoro-3-methylphenyl)-5-methoxy-1H-benzimidazole-2-thione

C15H12F2N2OS — CID 82801636

IUPAC3-(2,6-difluoro-3-methylphenyl)-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)n(-c3c(F)ccc(C)c3F)c2c1
InChIInChI=1S/C15H12F2N2OS/c1-8-3-5-10(16)14(13(8)17)19-12-7-9(20-2)4-6-11(12)18-15(19)21/h3-7H,1-2H3,(H,18,21)
InChIKeyWSWGPMANWHMQQI-UHFFFAOYSA-N
MW306.34 g/mol
LogP4.28
Rot. Bonds2

About 3-(2,6-difluoro-3-methylphenyl)-5-methoxy-1H-benzimidazole-2-thione

3-(2,6-difluoro-3-methylphenyl)-5-methoxy-1H-benzimidazole-2-thione (PubChem CID 82801636) has the molecular formula C15H12F2N2OS and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-(2,6-difluoro-3-methylphenyl)-5-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,6-difluoro-3-methylphenyl)-5-methoxy-1H-benzimidazole-2-thione
PubChem CID82801636
Molecular FormulaC15H12F2N2OS
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name3-(2,6-difluoro-3-methylphenyl)-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)n(-c3c(F)ccc(C)c3F)c2c1
InChIInChI=1S/C15H12F2N2OS/c1-8-3-5-10(16)14(13(8)17)19-12-7-9(20-2)4-6-11(12)18-15(19)21/h3-7H,1-2H3,(H,18,21)
InChIKeyWSWGPMANWHMQQI-UHFFFAOYSA-N
XLogP4.28
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,6-difluoro-3-methylphenyl)-5-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,6-difluoro-3-methylphenyl)-5-methoxy-1H-benzimidazole-2-thione (CID 82801636) is 3-(2,6-difluoro-3-methylphenyl)-5-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,6-difluoro-3-methylphenyl)-5-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,6-difluoro-3-methylphenyl)-5-methoxy-1H-benzimidazole-2-thione is COc1ccc2[nH]c(=S)n(-c3c(F)ccc(C)c3F)c2c1.
What is the InChIKey of 3-(2,6-difluoro-3-methylphenyl)-5-methoxy-1H-benzimidazole-2-thione?
The InChIKey is WSWGPMANWHMQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2OS/c1-8-3-5-10(16)14(13(8)17)19-12-7-9(20-2)4-6-11(12)18-15(19)21/h3-7H,1-2H3,(H,18,21).
What are the key properties of 3-(2,6-difluoro-3-methylphenyl)-5-methoxy-1H-benzimidazole-2-thione?
3-(2,6-difluoro-3-methylphenyl)-5-methoxy-1H-benzimidazole-2-thione has a molecular weight of 306.34 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-3-methylphenyl)-5-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 82801636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).