3-(4-tert-butylphenyl)-7-chloro-1H-benzimidazole-2-thione

C17H17ClN2S — CID 104836184

IUPAC3-(4-tert-butylphenyl)-7-chloro-1H-benzimidazole-2-thione
SMILESCC(C)(C)c1ccc(-n2c(=S)[nH]c3c(Cl)cccc32)cc1
InChIInChI=1S/C17H17ClN2S/c1-17(2,3)11-7-9-12(10-8-11)20-14-6-4-5-13(18)15(14)19-16(20)21/h4-10H,1-3H3,(H,19,21)
InChIKeyOGSXQNMWIZACFN-UHFFFAOYSA-N
MW316.86 g/mol
LogP5.64
Rot. Bonds1

About 3-(4-tert-butylphenyl)-7-chloro-1H-benzimidazole-2-thione

3-(4-tert-butylphenyl)-7-chloro-1H-benzimidazole-2-thione (PubChem CID 104836184) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-7-chloro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-7-chloro-1H-benzimidazole-2-thione
PubChem CID104836184
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC Name3-(4-tert-butylphenyl)-7-chloro-1H-benzimidazole-2-thione
SMILESCC(C)(C)c1ccc(-n2c(=S)[nH]c3c(Cl)cccc32)cc1
InChIInChI=1S/C17H17ClN2S/c1-17(2,3)11-7-9-12(10-8-11)20-14-6-4-5-13(18)15(14)19-16(20)21/h4-10H,1-3H3,(H,19,21)
InChIKeyOGSXQNMWIZACFN-UHFFFAOYSA-N
XLogP5.64
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.86
LogP ≤ 55.64
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

7-chloro-3-(3,5-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836238
7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 104836172
7-chloro-3-(3-fluoro-5-methylphenyl)-1H-benzimidazole-2-thione
CID 104836550
3-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione
CID 60788639
7-chloro-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836216
7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione
CID 107601261
7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 104836663
7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione
CID 104836177
7-chloro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione
CID 104836380
7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione
CID 104836210
3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione
CID 104836205
7-chloro-3-(4-fluorophenyl)-1H-benzimidazol-2-one
CID 117206889

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-7-chloro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(4-tert-butylphenyl)-7-chloro-1H-benzimidazole-2-thione (CID 104836184) is 3-(4-tert-butylphenyl)-7-chloro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(4-tert-butylphenyl)-7-chloro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(4-tert-butylphenyl)-7-chloro-1H-benzimidazole-2-thione is CC(C)(C)c1ccc(-n2c(=S)[nH]c3c(Cl)cccc32)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-7-chloro-1H-benzimidazole-2-thione?
The InChIKey is OGSXQNMWIZACFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c1-17(2,3)11-7-9-12(10-8-11)20-14-6-4-5-13(18)15(14)19-16(20)21/h4-10H,1-3H3,(H,19,21).
What are the key properties of 3-(4-tert-butylphenyl)-7-chloro-1H-benzimidazole-2-thione?
3-(4-tert-butylphenyl)-7-chloro-1H-benzimidazole-2-thione has a molecular weight of 316.86 g/mol, XLogP of 5.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-7-chloro-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).