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

C17H19ClN2S — CID 80522769

IUPAC2-(chloromethyl)-5-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole
SMILESCc1ccc2c(c1)nc(CCl)n2CC(C)(C)c1cccs1
InChIInChI=1S/C17H19ClN2S/c1-12-6-7-14-13(9-12)19-16(10-18)20(14)11-17(2,3)15-5-4-8-21-15/h4-9H,10-11H2,1-3H3
InChIKeyIGQDUAPEANQQQG-UHFFFAOYSA-N
MW318.87 g/mol
LogP5.12
Rot. Bonds4

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

2-(chloromethyl)-5-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole (PubChem CID 80522769) has the molecular formula C17H19ClN2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole
PubChem CID80522769
Molecular FormulaC17H19ClN2S
Molecular Weight318.87 g/mol
Exact Mass318.10
IUPAC Name2-(chloromethyl)-5-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole
SMILESCc1ccc2c(c1)nc(CCl)n2CC(C)(C)c1cccs1
InChIInChI=1S/C17H19ClN2S/c1-12-6-7-14-13(9-12)19-16(10-18)20(14)11-17(2,3)15-5-4-8-21-15/h4-9H,10-11H2,1-3H3
InChIKeyIGQDUAPEANQQQG-UHFFFAOYSA-N
XLogP5.12
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.87
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole (CID 80522769) is 2-(chloromethyl)-5-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole is Cc1ccc2c(c1)nc(CCl)n2CC(C)(C)c1cccs1.
What is the InChIKey of 2-(chloromethyl)-5-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole?
The InChIKey is IGQDUAPEANQQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2S/c1-12-6-7-14-13(9-12)19-16(10-18)20(14)11-17(2,3)15-5-4-8-21-15/h4-9H,10-11H2,1-3H3.
What are the key properties of 2-(chloromethyl)-5-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole?
2-(chloromethyl)-5-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole has a molecular weight of 318.87 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole is sourced from PubChem (CID 80522769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).