4-chloro-2-(chloromethyl)-1-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole

C16H16Cl2N2S — CID 104837884

IUPAC4-chloro-2-(chloromethyl)-1-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole
SMILESCC(C)C(c1cccs1)n1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C16H16Cl2N2S/c1-10(2)16(13-7-4-8-21-13)20-12-6-3-5-11(18)15(12)19-14(20)9-17/h3-8,10,16H,9H2,1-2H3
InChIKeyGPECUYSXBWICTO-UHFFFAOYSA-N
MW339.29 g/mol
LogP5.74
Rot. Bonds4

About 4-chloro-2-(chloromethyl)-1-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole

4-chloro-2-(chloromethyl)-1-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole (PubChem CID 104837884) has the molecular formula C16H16Cl2N2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole
PubChem CID104837884
Molecular FormulaC16H16Cl2N2S
Molecular Weight339.29 g/mol
Exact Mass338.04
IUPAC Name4-chloro-2-(chloromethyl)-1-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole
SMILESCC(C)C(c1cccs1)n1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C16H16Cl2N2S/c1-10(2)16(13-7-4-8-21-13)20-12-6-3-5-11(18)15(12)19-14(20)9-17/h3-8,10,16H,9H2,1-2H3
InChIKeyGPECUYSXBWICTO-UHFFFAOYSA-N
XLogP5.74
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 ≤ 55.74
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

1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837361
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 104838576
4-chloro-2-(chloromethyl)-1-hexan-2-ylbenzimidazole
CID 104838029
4-chloro-2-(1-chloroethyl)-1-(1-thiophen-2-ylethyl)benzimidazole
CID 104837676
4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole
CID 104838350
4-chloro-2-(2-chloroethyl)-1-(1-thiophen-2-ylpropan-2-yl)benzimidazole
CID 104838120
4-chloro-2-(chloromethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 104837421
4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
CID 113459144
4-chloro-2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole
CID 104838671
4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 104838543
4-chloro-2-(2-chloroethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole
CID 104838313
2-(2-chloroethyl)-4-fluoro-1-(1-thiophen-2-ylethyl)benzimidazole
CID 60790001

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-1-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole?
The IUPAC name of 4-chloro-2-(chloromethyl)-1-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole (CID 104837884) is 4-chloro-2-(chloromethyl)-1-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole is CC(C)C(c1cccs1)n1c(CCl)nc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole?
The InChIKey is GPECUYSXBWICTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2S/c1-10(2)16(13-7-4-8-21-13)20-12-6-3-5-11(18)15(12)19-14(20)9-17/h3-8,10,16H,9H2,1-2H3.
What are the key properties of 4-chloro-2-(chloromethyl)-1-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole?
4-chloro-2-(chloromethyl)-1-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole has a molecular weight of 339.29 g/mol, XLogP of 5.74, 4 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-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole is sourced from PubChem (CID 104837884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).