4-chloro-2-(chloromethyl)-1-[(3-methylthiophen-2-yl)methyl]benzimidazole

C14H12Cl2N2S — CID 104838484

IUPAC4-chloro-2-(chloromethyl)-1-[(3-methylthiophen-2-yl)methyl]benzimidazole
SMILESCc1ccsc1Cn1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C14H12Cl2N2S/c1-9-5-6-19-12(9)8-18-11-4-2-3-10(16)14(11)17-13(18)7-15/h2-6H,7-8H2,1H3
InChIKeyIWKQKBCLZDTHAM-UHFFFAOYSA-N
MW311.24 g/mol
LogP4.85
Rot. Bonds3

About 4-chloro-2-(chloromethyl)-1-[(3-methylthiophen-2-yl)methyl]benzimidazole

4-chloro-2-(chloromethyl)-1-[(3-methylthiophen-2-yl)methyl]benzimidazole (PubChem CID 104838484) has the molecular formula C14H12Cl2N2S and a molecular weight of 311.24 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1-[(3-methylthiophen-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1-[(3-methylthiophen-2-yl)methyl]benzimidazole
PubChem CID104838484
Molecular FormulaC14H12Cl2N2S
Molecular Weight311.24 g/mol
Exact Mass310.01
IUPAC Name4-chloro-2-(chloromethyl)-1-[(3-methylthiophen-2-yl)methyl]benzimidazole
SMILESCc1ccsc1Cn1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C14H12Cl2N2S/c1-9-5-6-19-12(9)8-18-11-4-2-3-10(16)14(11)17-13(18)7-15/h2-6H,7-8H2,1H3
InChIKeyIWKQKBCLZDTHAM-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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Related Compounds

4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 113459146
4-chloro-2-(2-chloroethyl)-1-[(3-ethylthiophen-2-yl)methyl]benzimidazole
CID 104838486
1-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-(2-chloroethyl)benzimidazole
CID 104838494
2-[[4-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 106375946
4-chloro-2-(chloromethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 104837421
1-butyl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837320
4-chloro-2-(chloromethyl)-1-(pyridin-2-ylmethyl)benzimidazole
CID 104837373
4-chloro-2-(chloromethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole
CID 104837341
4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
CID 113459143
4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole
CID 104838039
1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 104837914
4-chloro-2-(2-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole
CID 104838317

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-1-[(3-methylthiophen-2-yl)methyl]benzimidazole?
The IUPAC name of 4-chloro-2-(chloromethyl)-1-[(3-methylthiophen-2-yl)methyl]benzimidazole (CID 104838484) is 4-chloro-2-(chloromethyl)-1-[(3-methylthiophen-2-yl)methyl]benzimidazole.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1-[(3-methylthiophen-2-yl)methyl]benzimidazole?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1-[(3-methylthiophen-2-yl)methyl]benzimidazole is Cc1ccsc1Cn1c(CCl)nc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1-[(3-methylthiophen-2-yl)methyl]benzimidazole?
The InChIKey is IWKQKBCLZDTHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2S/c1-9-5-6-19-12(9)8-18-11-4-2-3-10(16)14(11)17-13(18)7-15/h2-6H,7-8H2,1H3.
What are the key properties of 4-chloro-2-(chloromethyl)-1-[(3-methylthiophen-2-yl)methyl]benzimidazole?
4-chloro-2-(chloromethyl)-1-[(3-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-[(3-methylthiophen-2-yl)methyl]benzimidazole is sourced from PubChem (CID 104838484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).