6-iodo-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione

C13H17IN2S — CID 66082284

IUPAC6-iodo-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione
SMILESCCC(C(C)C)n1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C13H17IN2S/c1-4-11(8(2)3)16-12-6-5-9(14)7-10(12)15-13(16)17/h5-8,11H,4H2,1-3H3,(H,15,17)
InChIKeySRKNDKQIDGITJV-UHFFFAOYSA-N
MW360.26 g/mol
LogP4.91
Rot. Bonds3

About 6-iodo-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione

6-iodo-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione (PubChem CID 66082284) has the molecular formula C13H17IN2S and a molecular weight of 360.26 g/mol. Its IUPAC name is 6-iodo-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-iodo-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione
PubChem CID66082284
Molecular FormulaC13H17IN2S
Molecular Weight360.26 g/mol
Exact Mass360.02
IUPAC Name6-iodo-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione
SMILESCCC(C(C)C)n1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C13H17IN2S/c1-4-11(8(2)3)16-12-6-5-9(14)7-10(12)15-13(16)17/h5-8,11H,4H2,1-3H3,(H,15,17)
InChIKeySRKNDKQIDGITJV-UHFFFAOYSA-N
XLogP4.91
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-iodo-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione (CID 66082284) is 6-iodo-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-iodo-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-iodo-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione is CCC(C(C)C)n1c(=S)[nH]c2cc(I)ccc21.
What is the InChIKey of 6-iodo-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione?
The InChIKey is SRKNDKQIDGITJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2S/c1-4-11(8(2)3)16-12-6-5-9(14)7-10(12)15-13(16)17/h5-8,11H,4H2,1-3H3,(H,15,17).
What are the key properties of 6-iodo-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione?
6-iodo-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione has a molecular weight of 360.26 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66082284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).