3-hexyl-6-iodo-1H-benzimidazole-2-thione

C13H17IN2S — CID 66081531

IUPAC3-hexyl-6-iodo-1H-benzimidazole-2-thione
SMILESCCCCCCn1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C13H17IN2S/c1-2-3-4-5-8-16-12-7-6-10(14)9-11(12)15-13(16)17/h6-7,9H,2-5,8H2,1H3,(H,15,17)
InChIKeyXKQXWZIKDBODFM-UHFFFAOYSA-N
MW360.26 g/mol
LogP4.88
Rot. Bonds5

About 3-hexyl-6-iodo-1H-benzimidazole-2-thione

3-hexyl-6-iodo-1H-benzimidazole-2-thione (PubChem CID 66081531) has the molecular formula C13H17IN2S and a molecular weight of 360.26 g/mol. Its IUPAC name is 3-hexyl-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-hexyl-6-iodo-1H-benzimidazole-2-thione
PubChem CID66081531
Molecular FormulaC13H17IN2S
Molecular Weight360.26 g/mol
Exact Mass360.02
IUPAC Name3-hexyl-6-iodo-1H-benzimidazole-2-thione
SMILESCCCCCCn1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C13H17IN2S/c1-2-3-4-5-8-16-12-7-6-10(14)9-11(12)15-13(16)17/h6-7,9H,2-5,8H2,1H3,(H,15,17)
InChIKeyXKQXWZIKDBODFM-UHFFFAOYSA-N
XLogP4.88
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-hexyl-6-iodo-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

Related Compounds

6-iodo-3-octyl-1H-benzimidazole-2-thione
CID 115569119
6-bromo-3-pentyl-1H-benzimidazole-2-thione
CID 43659875
3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081886
1-dodecyl-2-sulfanylidene-3H-benzimidazole-5-sulfonic acid
CID 163933435
5,6-dichloro-3-octyl-1H-benzimidazole-2-thione
CID 115569109
3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081336
3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione
CID 66082679
6-iodo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 66066675
5-methoxy-3-octyl-1H-benzimidazole-2-thione
CID 115569102
6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione
CID 115569113
3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione
CID 66063923
3-[2-(5-bromothiophen-2-yl)ethyl]-6-iodo-1H-benzimidazole-2-thione
CID 106034916

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-hexyl-6-iodo-1H-benzimidazole-2-thione (CID 66081531) is 3-hexyl-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-hexyl-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-hexyl-6-iodo-1H-benzimidazole-2-thione is CCCCCCn1c(=S)[nH]c2cc(I)ccc21.
What is the InChIKey of 3-hexyl-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is XKQXWZIKDBODFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2S/c1-2-3-4-5-8-16-12-7-6-10(14)9-11(12)15-13(16)17/h6-7,9H,2-5,8H2,1H3,(H,15,17).
What are the key properties of 3-hexyl-6-iodo-1H-benzimidazole-2-thione?
3-hexyl-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 360.26 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 66081531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).