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

C10H10F2N2OS — CID 62532191

IUPAC4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
SMILESCOCCn1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C10H10F2N2OS/c1-15-5-4-14-9-7(13-10(14)16)3-2-6(11)8(9)12/h2-3H,4-5H2,1H3,(H,13,16)
InChIKeyPEPIHWJSTHZSSB-UHFFFAOYSA-N
MW244.27 g/mol
LogP2.62
Rot. Bonds3

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

4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione (PubChem CID 62532191) has the molecular formula C10H10F2N2OS and a molecular weight of 244.27 g/mol. Its IUPAC name is 4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
PubChem CID62532191
Molecular FormulaC10H10F2N2OS
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
SMILESCOCCn1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C10H10F2N2OS/c1-15-5-4-14-9-7(13-10(14)16)3-2-6(11)8(9)12/h2-3H,4-5H2,1H3,(H,13,16)
InChIKeyPEPIHWJSTHZSSB-UHFFFAOYSA-N
XLogP2.62
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione
CID 106405784
4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 114155408
4,5-difluoro-3-(1-methoxy-3-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 65047965
6-bromo-5-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 66088395
3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 63897105
4,5-difluoro-3-(2-pyridin-2-ylethyl)-1H-benzimidazole-2-thione
CID 62532190
4,5-difluoro-3-(2-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 62532024
3-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 115990809
4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 55085934
3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide
CID 106276526
4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione
CID 62994778
4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 62532205

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione (CID 62532191) is 4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione is COCCn1c(=S)[nH]c2ccc(F)c(F)c21.
What is the InChIKey of 4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione?
The InChIKey is PEPIHWJSTHZSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2OS/c1-15-5-4-14-9-7(13-10(14)16)3-2-6(11)8(9)12/h2-3H,4-5H2,1H3,(H,13,16).
What are the key properties of 4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione?
4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione has a molecular weight of 244.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 62532191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).