6-iodo-3-(3-methylcyclopentyl)-1H-benzimidazole-2-thione

C13H15IN2S — CID 114548270

IUPAC6-iodo-3-(3-methylcyclopentyl)-1H-benzimidazole-2-thione
SMILESCC1CCC(n2c(=S)[nH]c3cc(I)ccc32)C1
InChIInChI=1S/C13H15IN2S/c1-8-2-4-10(6-8)16-12-5-3-9(14)7-11(12)15-13(16)17/h3,5,7-8,10H,2,4,6H2,1H3,(H,15,17)
InChIKeyJHXDYUCXKRCVLI-UHFFFAOYSA-N
MW358.25 g/mol
LogP4.66
Rot. Bonds1

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

6-iodo-3-(3-methylcyclopentyl)-1H-benzimidazole-2-thione (PubChem CID 114548270) has the molecular formula C13H15IN2S and a molecular weight of 358.25 g/mol. Its IUPAC name is 6-iodo-3-(3-methylcyclopentyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-iodo-3-(3-methylcyclopentyl)-1H-benzimidazole-2-thione
PubChem CID114548270
Molecular FormulaC13H15IN2S
Molecular Weight358.25 g/mol
Exact Mass358.00
IUPAC Name6-iodo-3-(3-methylcyclopentyl)-1H-benzimidazole-2-thione
SMILESCC1CCC(n2c(=S)[nH]c3cc(I)ccc32)C1
InChIInChI=1S/C13H15IN2S/c1-8-2-4-10(6-8)16-12-5-3-9(14)7-11(12)15-13(16)17/h3,5,7-8,10H,2,4,6H2,1H3,(H,15,17)
InChIKeyJHXDYUCXKRCVLI-UHFFFAOYSA-N
XLogP4.66
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 54.66
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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Related Compounds

6-iodo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione
CID 66080294
6-iodo-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-benzimidazole-2-thione
CID 66081734
6-bromo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione
CID 43660964
6-bromo-3-(3,5-dimethylcyclohexyl)-1H-benzimidazole-2-thione
CID 64732898
6-fluoro-5-methyl-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione
CID 103592088
3-(3-methoxycyclopentyl)-6-methyl-1H-benzimidazole-2-thione
CID 114118165
3-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpiperidine-2,6-dione
CID 66081342
3-(3-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 114548487
6-fluoro-3-(3-methoxycyclopentyl)-1H-benzimidazole-2-thione
CID 114118163
5-methyl-3-(3-methylcyclopentyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 114548243
6-chloro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 43659275
3-(3-methoxycyclobutyl)-6-methyl-1H-benzimidazole-2-thione
CID 114119779

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(3-methylcyclopentyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-iodo-3-(3-methylcyclopentyl)-1H-benzimidazole-2-thione (CID 114548270) is 6-iodo-3-(3-methylcyclopentyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-iodo-3-(3-methylcyclopentyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-iodo-3-(3-methylcyclopentyl)-1H-benzimidazole-2-thione is CC1CCC(n2c(=S)[nH]c3cc(I)ccc32)C1.
What is the InChIKey of 6-iodo-3-(3-methylcyclopentyl)-1H-benzimidazole-2-thione?
The InChIKey is JHXDYUCXKRCVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2S/c1-8-2-4-10(6-8)16-12-5-3-9(14)7-11(12)15-13(16)17/h3,5,7-8,10H,2,4,6H2,1H3,(H,15,17).
What are the key properties of 6-iodo-3-(3-methylcyclopentyl)-1H-benzimidazole-2-thione?
6-iodo-3-(3-methylcyclopentyl)-1H-benzimidazole-2-thione has a molecular weight of 358.25 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(3-methylcyclopentyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 114548270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).