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

C16H16Cl2N2S — CID 106005408

IUPAC6-chloro-2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole
SMILESCCc1ccc(Cn2c(CCCl)nc3ccc(Cl)cc32)s1
InChIInChI=1S/C16H16Cl2N2S/c1-2-12-4-5-13(21-12)10-20-15-9-11(18)3-6-14(15)19-16(20)7-8-17/h3-6,9H,2,7-8,10H2,1H3
InChIKeyIYRRFIRHPPEHMH-UHFFFAOYSA-N
MW339.29 g/mol
LogP5.14
Rot. Bonds5

About 6-chloro-2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole

6-chloro-2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole (PubChem CID 106005408) has the molecular formula C16H16Cl2N2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 6-chloro-2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name6-chloro-2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole
PubChem CID106005408
Molecular FormulaC16H16Cl2N2S
Molecular Weight339.29 g/mol
Exact Mass338.04
IUPAC Name6-chloro-2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole
SMILESCCc1ccc(Cn2c(CCCl)nc3ccc(Cl)cc32)s1
InChIInChI=1S/C16H16Cl2N2S/c1-2-12-4-5-13(21-12)10-20-15-9-11(18)3-6-14(15)19-16(20)7-8-17/h3-6,9H,2,7-8,10H2,1H3
InChIKeyIYRRFIRHPPEHMH-UHFFFAOYSA-N
XLogP5.14
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.29
LogP ≤ 55.14
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

2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole
CID 106005364
6-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 115471520
2-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]-5-fluorobenzimidazole
CID 106005367
6-chloro-2-(2-chloroethyl)-1-(2-methylbutyl)benzimidazole
CID 115471463
6-chloro-2-(2-chloroethyl)-1-[(2-fluorophenyl)methyl]benzimidazole
CID 115470803
6-chloro-2-(2-chloroethyl)-1-(3-methylbutyl)benzimidazole
CID 113316238
6-chloro-2-(2-chloroethyl)-1-[2-(furan-2-yl)ethyl]benzimidazole
CID 115471213
6-bromo-2-(2-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzimidazole
CID 116739134
6-chloro-2-(2-chloroethyl)-1-(4-methylpentyl)benzimidazole
CID 113316360
6-chloro-1-[(5-chlorothiophen-2-yl)methyl]benzimidazol-2-amine
CID 115470651
6-chloro-2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole
CID 115471451
6-chloro-2-(2-chloroethyl)-1-(cyclopentylmethyl)benzimidazole
CID 115471068

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole?
The IUPAC name of 6-chloro-2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole (CID 106005408) is 6-chloro-2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole.
What is the SMILES notation for 6-chloro-2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole?
The canonical SMILES for 6-chloro-2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole is CCc1ccc(Cn2c(CCCl)nc3ccc(Cl)cc32)s1.
What is the InChIKey of 6-chloro-2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole?
The InChIKey is IYRRFIRHPPEHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2S/c1-2-12-4-5-13(21-12)10-20-15-9-11(18)3-6-14(15)19-16(20)7-8-17/h3-6,9H,2,7-8,10H2,1H3.
What are the key properties of 6-chloro-2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole?
6-chloro-2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole has a molecular weight of 339.29 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole is sourced from PubChem (CID 106005408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).