4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole

C14H12Cl2N2S — CID 113459146

IUPAC4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
SMILESCc1ccc(Cn2c(CCl)nc3c(Cl)cccc32)s1
InChIInChI=1S/C14H12Cl2N2S/c1-9-5-6-10(19-9)8-18-12-4-2-3-11(16)14(12)17-13(18)7-15/h2-6H,7-8H2,1H3
InChIKeyCOBPQMUCTQQDDV-UHFFFAOYSA-N
MW311.24 g/mol
LogP4.85
Rot. Bonds3

About 4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole

4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole (PubChem CID 113459146) has the molecular formula C14H12Cl2N2S and a molecular weight of 311.24 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
PubChem CID113459146
Molecular FormulaC14H12Cl2N2S
Molecular Weight311.24 g/mol
Exact Mass310.01
IUPAC Name4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
SMILESCc1ccc(Cn2c(CCl)nc3c(Cl)cccc32)s1
InChIInChI=1S/C14H12Cl2N2S/c1-9-5-6-10(19-9)8-18-12-4-2-3-11(16)14(12)17-13(18)7-15/h2-6H,7-8H2,1H3
InChIKeyCOBPQMUCTQQDDV-UHFFFAOYSA-N
XLogP4.85
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 54.85
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 4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole?
The IUPAC name of 4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole (CID 113459146) is 4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole is Cc1ccc(Cn2c(CCl)nc3c(Cl)cccc32)s1.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole?
The InChIKey is COBPQMUCTQQDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2S/c1-9-5-6-10(19-9)8-18-12-4-2-3-11(16)14(12)17-13(18)7-15/h2-6H,7-8H2,1H3.
What are the key properties of 4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole?
4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole has a molecular weight of 311.24 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole is sourced from PubChem (CID 113459146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).