5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione

C13H17ClN2S — CID 103462843

IUPAC5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione
SMILESCCC(C)(C)Cn1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C13H17ClN2S/c1-4-13(2,3)8-16-11-7-9(14)5-6-10(11)15-12(16)17/h5-7H,4,8H2,1-3H3,(H,15,17)
InChIKeyCHRAYMJKYXTKKU-UHFFFAOYSA-N
MW268.81 g/mol
LogP4.79
Rot. Bonds3

About 5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione

5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione (PubChem CID 103462843) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione
PubChem CID103462843
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione
SMILESCCC(C)(C)Cn1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C13H17ClN2S/c1-4-13(2,3)8-16-11-7-9(14)5-6-10(11)15-12(16)17/h5-7H,4,8H2,1-3H3,(H,15,17)
InChIKeyCHRAYMJKYXTKKU-UHFFFAOYSA-N
XLogP4.79
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione (CID 103462843) is 5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione is CCC(C)(C)Cn1c(=S)[nH]c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione?
The InChIKey is CHRAYMJKYXTKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-4-13(2,3)8-16-11-7-9(14)5-6-10(11)15-12(16)17/h5-7H,4,8H2,1-3H3,(H,15,17).
What are the key properties of 5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione?
5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione has a molecular weight of 268.81 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 103462843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).