3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione

C14H13BrN2S2 — CID 106034797

IUPAC3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2[nH]c(=S)n(CCc3ccc(Br)s3)c2c1
InChIInChI=1S/C14H13BrN2S2/c1-9-2-4-11-12(8-9)17(14(18)16-11)7-6-10-3-5-13(15)19-10/h2-5,8H,6-7H2,1H3,(H,16,18)
InChIKeyWODSQDZBJBJYNJ-UHFFFAOYSA-N
MW353.31 g/mol
LogP5.07
Rot. Bonds3

About 3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione

3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione (PubChem CID 106034797) has the molecular formula C14H13BrN2S2 and a molecular weight of 353.31 g/mol. Its IUPAC name is 3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione
PubChem CID106034797
Molecular FormulaC14H13BrN2S2
Molecular Weight353.31 g/mol
Exact Mass351.97
IUPAC Name3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2[nH]c(=S)n(CCc3ccc(Br)s3)c2c1
InChIInChI=1S/C14H13BrN2S2/c1-9-2-4-11-12(8-9)17(14(18)16-11)7-6-10-3-5-13(15)19-10/h2-5,8H,6-7H2,1H3,(H,16,18)
InChIKeyWODSQDZBJBJYNJ-UHFFFAOYSA-N
XLogP5.07
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.31
LogP ≤ 55.07
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-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106034852
3-[2-(5-bromothiophen-2-yl)ethyl]-6-iodo-1H-benzimidazole-2-thione
CID 106034916
6-bromo-3-[2-(5-bromothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106034934
5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419382
5-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034332
5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431411
3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione
CID 114126799
5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520864
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H-benzimidazole-2-thione
CID 114537977
5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione
CID 114617910
1-[2-(5-bromothiophen-2-yl)ethyl]-2-(chloromethyl)-5-methylbenzimidazole
CID 106038014
5-bromo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 103008304

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione (CID 106034797) is 3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione is Cc1ccc2[nH]c(=S)n(CCc3ccc(Br)s3)c2c1.
What is the InChIKey of 3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione?
The InChIKey is WODSQDZBJBJYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S2/c1-9-2-4-11-12(8-9)17(14(18)16-11)7-6-10-3-5-13(15)19-10/h2-5,8H,6-7H2,1H3,(H,16,18).
What are the key properties of 3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione?
3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione has a molecular weight of 353.31 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 106034797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).