6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione

C15H13ClN2S — CID 43659442

IUPAC6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione
SMILESCCc1ccccc1-n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C15H13ClN2S/c1-2-10-5-3-4-6-13(10)18-14-8-7-11(16)9-12(14)17-15(18)19/h3-9H,2H2,1H3,(H,17,19)
InChIKeyQJMAMVMVOZHMFY-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.90
Rot. Bonds2

About 6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione

6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione (PubChem CID 43659442) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione
PubChem CID43659442
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione
SMILESCCc1ccccc1-n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C15H13ClN2S/c1-2-10-5-3-4-6-13(10)18-14-8-7-11(16)9-12(14)17-15(18)19/h3-9H,2H2,1H3,(H,17,19)
InChIKeyQJMAMVMVOZHMFY-UHFFFAOYSA-N
XLogP4.90
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.90
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

6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 43659372
5-chloro-3-[2-(methoxymethyl)phenyl]-1H-benzimidazole-2-thione
CID 115469978
6-chloro-3-[2-(difluoromethylsulfanyl)phenyl]-1H-benzimidazole-2-thione
CID 43659426
6-bromo-3-(2-propylphenyl)-1H-benzimidazole-2-thione
CID 63547463
2-[2-(5-chloro-2-oxo-3H-benzimidazol-1-yl)phenyl]acetic acid
CID 66755223
6-chloro-3-(4-chlorophenyl)-1H-benzimidazole-2-thione
CID 43659314
6-chloro-3-(2-fluoro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 43659486
6-chloro-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43659444
6-chloro-3-[(2-chlorophenyl)methyl]-1H-benzimidazole-2-thione
CID 43659246
3-(5-chloro-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43661017
3-(4-bromo-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 81288747
6-chloro-3-(1-ethylpyrazol-3-yl)-1H-benzimidazole-2-thione
CID 114251188

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione (CID 43659442) is 6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione is CCc1ccccc1-n1c(=S)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione?
The InChIKey is QJMAMVMVOZHMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c1-2-10-5-3-4-6-13(10)18-14-8-7-11(16)9-12(14)17-15(18)19/h3-9H,2H2,1H3,(H,17,19).
What are the key properties of 6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione?
6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione has a molecular weight of 288.80 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).