4,5-difluoro-3-(4-fluoro-2-methoxyphenyl)-1H-benzimidazole-2-thione

C14H9F3N2OS — CID 62531346

IUPAC4,5-difluoro-3-(4-fluoro-2-methoxyphenyl)-1H-benzimidazole-2-thione
SMILESCOc1cc(F)ccc1-n1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C14H9F3N2OS/c1-20-11-6-7(15)2-5-10(11)19-13-9(18-14(19)21)4-3-8(16)12(13)17/h2-6H,1H3,(H,18,21)
InChIKeyDCLAVYKOEZMSHE-UHFFFAOYSA-N
MW310.30 g/mol
LogP4.11
Rot. Bonds2

About 4,5-difluoro-3-(4-fluoro-2-methoxyphenyl)-1H-benzimidazole-2-thione

4,5-difluoro-3-(4-fluoro-2-methoxyphenyl)-1H-benzimidazole-2-thione (PubChem CID 62531346) has the molecular formula C14H9F3N2OS and a molecular weight of 310.30 g/mol. Its IUPAC name is 4,5-difluoro-3-(4-fluoro-2-methoxyphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4,5-difluoro-3-(4-fluoro-2-methoxyphenyl)-1H-benzimidazole-2-thione
PubChem CID62531346
Molecular FormulaC14H9F3N2OS
Molecular Weight310.30 g/mol
Exact Mass310.04
IUPAC Name4,5-difluoro-3-(4-fluoro-2-methoxyphenyl)-1H-benzimidazole-2-thione
SMILESCOc1cc(F)ccc1-n1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C14H9F3N2OS/c1-20-11-6-7(15)2-5-10(11)19-13-9(18-14(19)21)4-3-8(16)12(13)17/h2-6H,1H3,(H,18,21)
InChIKeyDCLAVYKOEZMSHE-UHFFFAOYSA-N
XLogP4.11
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 54.11
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 4,5-difluoro-3-(4-fluoro-2-methoxyphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4,5-difluoro-3-(4-fluoro-2-methoxyphenyl)-1H-benzimidazole-2-thione (CID 62531346) is 4,5-difluoro-3-(4-fluoro-2-methoxyphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4,5-difluoro-3-(4-fluoro-2-methoxyphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4,5-difluoro-3-(4-fluoro-2-methoxyphenyl)-1H-benzimidazole-2-thione is COc1cc(F)ccc1-n1c(=S)[nH]c2ccc(F)c(F)c21.
What is the InChIKey of 4,5-difluoro-3-(4-fluoro-2-methoxyphenyl)-1H-benzimidazole-2-thione?
The InChIKey is DCLAVYKOEZMSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2OS/c1-20-11-6-7(15)2-5-10(11)19-13-9(18-14(19)21)4-3-8(16)12(13)17/h2-6H,1H3,(H,18,21).
What are the key properties of 4,5-difluoro-3-(4-fluoro-2-methoxyphenyl)-1H-benzimidazole-2-thione?
4,5-difluoro-3-(4-fluoro-2-methoxyphenyl)-1H-benzimidazole-2-thione has a molecular weight of 310.30 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-(4-fluoro-2-methoxyphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 62531346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).