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

C16H16Cl2N2S — CID 104838317

IUPAC4-chloro-2-(2-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole
SMILESCc1cc(Cn2c(CCCl)nc3c(Cl)cccc32)sc1C
InChIInChI=1S/C16H16Cl2N2S/c1-10-8-12(21-11(10)2)9-20-14-5-3-4-13(18)16(14)19-15(20)6-7-17/h3-5,8H,6-7,9H2,1-2H3
InChIKeyUXJMJDZLYWMSFW-UHFFFAOYSA-N
MW339.29 g/mol
LogP5.20
Rot. Bonds4

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

4-chloro-2-(2-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole (PubChem CID 104838317) has the molecular formula C16H16Cl2N2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 4-chloro-2-(2-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(2-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole
PubChem CID104838317
Molecular FormulaC16H16Cl2N2S
Molecular Weight339.29 g/mol
Exact Mass338.04
IUPAC Name4-chloro-2-(2-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole
SMILESCc1cc(Cn2c(CCCl)nc3c(Cl)cccc32)sc1C
InChIInChI=1S/C16H16Cl2N2S/c1-10-8-12(21-11(10)2)9-20-14-5-3-4-13(18)16(14)19-15(20)6-7-17/h3-5,8H,6-7,9H2,1-2H3
InChIKeyUXJMJDZLYWMSFW-UHFFFAOYSA-N
XLogP5.20
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 ≤ 55.20
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

5-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
CID 104837870
2-(chloromethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole-4-carbonitrile
CID 104719790
4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 113459146
4-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
CID 104838151
4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 104838123
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
4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906979
4-chloro-2-(2-chloroethyl)-1-(2-phenylethyl)benzimidazole
CID 104837381
4-chloro-1-[(5-methylthiophen-2-yl)methyl]benzimidazol-2-amine
CID 104837059
4-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole
CID 104837444
1-[(4,5-dimethylthiophen-2-yl)methyl]-2-propylbenzimidazol-5-amine
CID 65245608

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole?
The IUPAC name of 4-chloro-2-(2-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole (CID 104838317) is 4-chloro-2-(2-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole.
What is the SMILES notation for 4-chloro-2-(2-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole?
The canonical SMILES for 4-chloro-2-(2-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole is Cc1cc(Cn2c(CCCl)nc3c(Cl)cccc32)sc1C.
What is the InChIKey of 4-chloro-2-(2-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole?
The InChIKey is UXJMJDZLYWMSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2S/c1-10-8-12(21-11(10)2)9-20-14-5-3-4-13(18)16(14)19-15(20)6-7-17/h3-5,8H,6-7,9H2,1-2H3.
What are the key properties of 4-chloro-2-(2-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole?
4-chloro-2-(2-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole has a molecular weight of 339.29 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole is sourced from PubChem (CID 104838317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).