2-(chloromethyl)-5-iodo-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole

C16H16ClIN2S — CID 80522671

IUPAC2-(chloromethyl)-5-iodo-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole
SMILESCC(C)(Cn1c(CCl)nc2cc(I)ccc21)c1cccs1
InChIInChI=1S/C16H16ClIN2S/c1-16(2,14-4-3-7-21-14)10-20-13-6-5-11(18)8-12(13)19-15(20)9-17/h3-8H,9-10H2,1-2H3
InChIKeyLJPAUJRTRKDJIE-UHFFFAOYSA-N
MW430.74 g/mol
LogP5.42
Rot. Bonds4

About 2-(chloromethyl)-5-iodo-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole

2-(chloromethyl)-5-iodo-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole (PubChem CID 80522671) has the molecular formula C16H16ClIN2S and a molecular weight of 430.74 g/mol. Its IUPAC name is 2-(chloromethyl)-5-iodo-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-iodo-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole
PubChem CID80522671
Molecular FormulaC16H16ClIN2S
Molecular Weight430.74 g/mol
Exact Mass429.98
IUPAC Name2-(chloromethyl)-5-iodo-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole
SMILESCC(C)(Cn1c(CCl)nc2cc(I)ccc21)c1cccs1
InChIInChI=1S/C16H16ClIN2S/c1-16(2,14-4-3-7-21-14)10-20-13-6-5-11(18)8-12(13)19-15(20)9-17/h3-8H,9-10H2,1-2H3
InChIKeyLJPAUJRTRKDJIE-UHFFFAOYSA-N
XLogP5.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.74
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole
CID 80522769
2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66079632
2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906948
2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylacetamide
CID 66082419
6-chloro-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazol-2-amine
CID 115470720
2-(chloromethyl)-5-iodo-1-(4-methylpentyl)benzimidazole
CID 66081071
3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 81177416
2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole
CID 113479138
2-(chloromethyl)-1-(2,2-dimethylpropyl)-5-methylbenzimidazole
CID 61167651
2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 66081463
1-[(3-bromophenyl)methyl]-2-(chloromethyl)-5-iodobenzimidazole
CID 66081837
2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole
CID 113475683

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-iodo-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-iodo-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole (CID 80522671) is 2-(chloromethyl)-5-iodo-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-iodo-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-iodo-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole is CC(C)(Cn1c(CCl)nc2cc(I)ccc21)c1cccs1.
What is the InChIKey of 2-(chloromethyl)-5-iodo-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole?
The InChIKey is LJPAUJRTRKDJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClIN2S/c1-16(2,14-4-3-7-21-14)10-20-13-6-5-11(18)8-12(13)19-15(20)9-17/h3-8H,9-10H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-iodo-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole?
2-(chloromethyl)-5-iodo-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole has a molecular weight of 430.74 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-iodo-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole is sourced from PubChem (CID 80522671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).