5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione

C13H15F3N2S — CID 115520864

IUPAC5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
SMILESCc1ccc2[nH]c(=S)n(CCCCC(F)(F)F)c2c1
InChIInChI=1S/C13H15F3N2S/c1-9-4-5-10-11(8-9)18(12(19)17-10)7-3-2-6-13(14,15)16/h4-5,8H,2-3,6-7H2,1H3,(H,17,19)
InChIKeyCWUYXONODCIMAP-UHFFFAOYSA-N
MW288.34 g/mol
LogP4.74
Rot. Bonds4

About 5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione

5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione (PubChem CID 115520864) has the molecular formula C13H15F3N2S and a molecular weight of 288.34 g/mol. Its IUPAC name is 5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
PubChem CID115520864
Molecular FormulaC13H15F3N2S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
SMILESCc1ccc2[nH]c(=S)n(CCCCC(F)(F)F)c2c1
InChIInChI=1S/C13H15F3N2S/c1-9-4-5-10-11(8-9)18(12(19)17-10)7-3-2-6-13(14,15)16/h4-5,8H,2-3,6-7H2,1H3,(H,17,19)
InChIKeyCWUYXONODCIMAP-UHFFFAOYSA-N
XLogP4.74
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-5-carbonitrile
CID 104714600
6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520840
6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520857
6-fluoro-5-methoxy-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520845
5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 115470095
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione
CID 114537977
6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione
CID 113327851
3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione
CID 114126799
6-fluoro-5-methyl-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 103592294
5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431411
1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea
CID 83114545
3-butyl-5-fluoro-1H-benzimidazole-2-thione
CID 62377152

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione (CID 115520864) is 5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione is Cc1ccc2[nH]c(=S)n(CCCCC(F)(F)F)c2c1.
What is the InChIKey of 5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione?
The InChIKey is CWUYXONODCIMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2S/c1-9-4-5-10-11(8-9)18(12(19)17-10)7-3-2-6-13(14,15)16/h4-5,8H,2-3,6-7H2,1H3,(H,17,19).
What are the key properties of 5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione?
5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione has a molecular weight of 288.34 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115520864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).