3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-benzimidazole-2-thione

C15H12F2N2OS — CID 3003002

IUPAC3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)n(Cc3c(F)cccc3F)c2c1
InChIInChI=1S/C15H12F2N2OS/c1-20-9-5-6-13-14(7-9)19(15(21)18-13)8-10-11(16)3-2-4-12(10)17/h2-7H,8H2,1H3,(H,18,21)
InChIKeyLMVLUFRMKRJBLQ-UHFFFAOYSA-N
MW306.34 g/mol
LogP4.03
Rot. Bonds3

About 3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-benzimidazole-2-thione

3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-benzimidazole-2-thione (PubChem CID 3003002) has the molecular formula C15H12F2N2OS and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-benzimidazole-2-thione
PubChem CID3003002
Molecular FormulaC15H12F2N2OS
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)n(Cc3c(F)cccc3F)c2c1
InChIInChI=1S/C15H12F2N2OS/c1-20-9-5-6-13-14(7-9)19(15(21)18-13)8-10-11(16)3-2-4-12(10)17/h2-7H,8H2,1H3,(H,18,21)
InChIKeyLMVLUFRMKRJBLQ-UHFFFAOYSA-N
XLogP4.03
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 54.03
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-difluorophenyl)methyl]-5-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-benzimidazole-2-thione (CID 3003002) is 3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-benzimidazole-2-thione is COc1ccc2[nH]c(=S)n(Cc3c(F)cccc3F)c2c1.
What is the InChIKey of 3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-benzimidazole-2-thione?
The InChIKey is LMVLUFRMKRJBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2OS/c1-20-9-5-6-13-14(7-9)19(15(21)18-13)8-10-11(16)3-2-4-12(10)17/h2-7H,8H2,1H3,(H,18,21).
What are the key properties of 3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-benzimidazole-2-thione?
3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-benzimidazole-2-thione has a molecular weight of 306.34 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)methyl]-5-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 3003002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).