4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole

C16H16Cl2N2S — CID 106005420

IUPAC4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole
SMILESCCc1ccc(Cn2c(C(C)Cl)nc3c(Cl)cccc32)s1
InChIInChI=1S/C16H16Cl2N2S/c1-3-11-7-8-12(21-11)9-20-14-6-4-5-13(18)15(14)19-16(20)10(2)17/h4-8,10H,3,9H2,1-2H3
InChIKeyNEZASJXBHBGAMA-UHFFFAOYSA-N
MW339.29 g/mol
LogP5.66
Rot. Bonds4

About 4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole

4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole (PubChem CID 106005420) has the molecular formula C16H16Cl2N2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole
PubChem CID106005420
Molecular FormulaC16H16Cl2N2S
Molecular Weight339.29 g/mol
Exact Mass338.04
IUPAC Name4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole
SMILESCCc1ccc(Cn2c(C(C)Cl)nc3c(Cl)cccc32)s1
InChIInChI=1S/C16H16Cl2N2S/c1-3-11-7-8-12(21-11)9-20-14-6-4-5-13(18)15(14)19-16(20)10(2)17/h4-8,10H,3,9H2,1-2H3
InChIKeyNEZASJXBHBGAMA-UHFFFAOYSA-N
XLogP5.66
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.29
LogP ≤ 55.66
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-(1-chloroethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole
CID 104838052
4-[[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
CID 104837876
4-chloro-2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]benzimidazole
CID 104838055
4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole
CID 104837733
1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 104837988
4-chloro-2-(1-chloroethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 104837422
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine
CID 104837433
4-chloro-2-(1-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 104838124
4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 104838544
4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 113459146
4-chloro-2-(1-chloroethyl)-1-methylbenzimidazole
CID 104837313
4-chloro-2-(1-chloroethyl)-1-(2-pyrrolidin-1-ylpropyl)benzimidazole
CID 104838530

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole?
The IUPAC name of 4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole (CID 106005420) is 4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole.
What is the SMILES notation for 4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole?
The canonical SMILES for 4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole is CCc1ccc(Cn2c(C(C)Cl)nc3c(Cl)cccc32)s1.
What is the InChIKey of 4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole?
The InChIKey is NEZASJXBHBGAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2S/c1-3-11-7-8-12(21-11)9-20-14-6-4-5-13(18)15(14)19-16(20)10(2)17/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole?
4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole has a molecular weight of 339.29 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole is sourced from PubChem (CID 106005420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).