3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione

C12H14F2N2OS — CID 114126799

IUPAC3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2[nH]c(=S)n(CCOCC(F)F)c2c1
InChIInChI=1S/C12H14F2N2OS/c1-8-2-3-9-10(6-8)16(12(18)15-9)4-5-17-7-11(13)14/h2-3,6,11H,4-5,7H2,1H3,(H,15,18)
InChIKeySLWXGOUVJGZTIN-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.29
Rot. Bonds5

About 3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione

3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione (PubChem CID 114126799) has the molecular formula C12H14F2N2OS and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione
PubChem CID114126799
Molecular FormulaC12H14F2N2OS
Molecular Weight272.32 g/mol
Exact Mass272.08
IUPAC Name3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2[nH]c(=S)n(CCOCC(F)F)c2c1
InChIInChI=1S/C12H14F2N2OS/c1-8-2-3-9-10(6-8)16(12(18)15-9)4-5-17-7-11(13)14/h2-3,6,11H,4-5,7H2,1H3,(H,15,18)
InChIKeySLWXGOUVJGZTIN-UHFFFAOYSA-N
XLogP3.29
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1H-benzimidazole-2-thione
CID 114126804
5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520864
3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione
CID 106034797
5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431411
5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione
CID 114617910
5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419382
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione
CID 114537977
2-[2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236115
1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea
CID 83114545
5-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034332
5-methyl-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 114186474
5-methyl-3-[(1-propylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 114101043

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione (CID 114126799) is 3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione is Cc1ccc2[nH]c(=S)n(CCOCC(F)F)c2c1.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione?
The InChIKey is SLWXGOUVJGZTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2OS/c1-8-2-3-9-10(6-8)16(12(18)15-9)4-5-17-7-11(13)14/h2-3,6,11H,4-5,7H2,1H3,(H,15,18).
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione?
3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione has a molecular weight of 272.32 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 114126799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).