3-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-1H-benzimidazole-2-thione

C16H14Cl2N2S — CID 43659967

IUPAC3-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2C(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N2S/c1-9-3-6-15-14(7-9)19-16(21)20(15)10(2)12-5-4-11(17)8-13(12)18/h3-8,10H,1-2H3,(H,19,21)
InChIKeyHTQAXRYJTFHTTJ-UHFFFAOYSA-N
MW337.28 g/mol
LogP5.92
Rot. Bonds2

About 3-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-1H-benzimidazole-2-thione

3-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-1H-benzimidazole-2-thione (PubChem CID 43659967) has the molecular formula C16H14Cl2N2S and a molecular weight of 337.28 g/mol. Its IUPAC name is 3-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-1H-benzimidazole-2-thione
PubChem CID43659967
Molecular FormulaC16H14Cl2N2S
Molecular Weight337.28 g/mol
Exact Mass336.03
IUPAC Name3-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2C(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N2S/c1-9-3-6-15-14(7-9)19-16(21)20(15)10(2)12-5-4-11(17)8-13(12)18/h3-8,10H,1-2H3,(H,19,21)
InChIKeyHTQAXRYJTFHTTJ-UHFFFAOYSA-N
XLogP5.92
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.28
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,4-dichlorophenyl)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 79295274
3-[1-(2,4-dichlorophenyl)ethyl]-5-fluoro-1H-benzimidazole-2-thione
CID 63545641
5-chloro-3-[1-(2-chlorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 115469979
6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 61480168
3-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289627
3-[1-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione
CID 81338762
6-methyl-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 43661027
6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 43659542
6-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 62117746
3-(5-chloro-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43661017
6-chloro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 62117745
3-[1-(2-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102124

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-1H-benzimidazole-2-thione (CID 43659967) is 3-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-1H-benzimidazole-2-thione is Cc1ccc2c(c1)[nH]c(=S)n2C(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-1H-benzimidazole-2-thione?
The InChIKey is HTQAXRYJTFHTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2S/c1-9-3-6-15-14(7-9)19-16(21)20(15)10(2)12-5-4-11(17)8-13(12)18/h3-8,10H,1-2H3,(H,19,21).
What are the key properties of 3-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-1H-benzimidazole-2-thione?
3-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-1H-benzimidazole-2-thione has a molecular weight of 337.28 g/mol, XLogP of 5.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).