6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione

C16H15ClN2S — CID 43659372

IUPAC6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione
SMILESCC(C)c1ccccc1-n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C16H15ClN2S/c1-10(2)12-5-3-4-6-14(12)19-15-8-7-11(17)9-13(15)18-16(19)20/h3-10H,1-2H3,(H,18,20)
InChIKeyGDWPLNGYUFPLSQ-UHFFFAOYSA-N
MW302.83 g/mol
LogP5.46
Rot. Bonds2

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

6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione (PubChem CID 43659372) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione
PubChem CID43659372
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione
SMILESCC(C)c1ccccc1-n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C16H15ClN2S/c1-10(2)12-5-3-4-6-14(12)19-15-8-7-11(17)9-13(15)18-16(19)20/h3-10H,1-2H3,(H,18,20)
InChIKeyGDWPLNGYUFPLSQ-UHFFFAOYSA-N
XLogP5.46
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.83
LogP ≤ 55.46
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-ethylphenyl)-1H-benzimidazole-2-thione
CID 43659442
6-chloro-3-[2-(difluoromethylsulfanyl)phenyl]-1H-benzimidazole-2-thione
CID 43659426
6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 43659500
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
3-(5-chloro-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43661017
6-chloro-3-(1-methylpyrazol-3-yl)-1H-benzimidazole-2-thione
CID 79778311
6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione
CID 43660780
4-(4-chlorophenyl)-3-(2-propan-2-ylphenyl)-1H-imidazole-2-thione
CID 4961579
5-chloro-3-[1-(2-chlorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 115469979
6-chloro-3-(4-iodophenyl)-1H-benzimidazole-2-thione
CID 43659435

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione (CID 43659372) is 6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione is CC(C)c1ccccc1-n1c(=S)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione?
The InChIKey is GDWPLNGYUFPLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c1-10(2)12-5-3-4-6-14(12)19-15-8-7-11(17)9-13(15)18-16(19)20/h3-10H,1-2H3,(H,18,20).
What are the key properties of 6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione?
6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione has a molecular weight of 302.83 g/mol, XLogP of 5.46, 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-propan-2-ylphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).