3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione

C12H15IN2S — CID 66081886

IUPAC3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione
SMILESCC(C)(C)Cn1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C12H15IN2S/c1-12(2,3)7-15-10-5-4-8(13)6-9(10)14-11(15)16/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyPYAMOEYHOYSRSC-UHFFFAOYSA-N
MW346.24 g/mol
LogP4.35
Rot. Bonds1

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

3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione (PubChem CID 66081886) has the molecular formula C12H15IN2S and a molecular weight of 346.24 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione
PubChem CID66081886
Molecular FormulaC12H15IN2S
Molecular Weight346.24 g/mol
Exact Mass346.00
IUPAC Name3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione
SMILESCC(C)(C)Cn1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C12H15IN2S/c1-12(2,3)7-15-10-5-4-8(13)6-9(10)14-11(15)16/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyPYAMOEYHOYSRSC-UHFFFAOYSA-N
XLogP4.35
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 54.35
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-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 66066675
3-(2,2-dimethylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501854
3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081336
3-hexyl-6-iodo-1H-benzimidazole-2-thione
CID 66081531
6-iodo-3-octyl-1H-benzimidazole-2-thione
CID 115569119
3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione
CID 66063923
6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione
CID 66063932
6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione
CID 66081315
6-iodo-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 81178039
3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione
CID 66082521
3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione
CID 66082679
3-[(2,5-difluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione
CID 66081726

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione (CID 66081886) is 3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione is CC(C)(C)Cn1c(=S)[nH]c2cc(I)ccc21.
What is the InChIKey of 3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is PYAMOEYHOYSRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2S/c1-12(2,3)7-15-10-5-4-8(13)6-9(10)14-11(15)16/h4-6H,7H2,1-3H3,(H,14,16).
What are the key properties of 3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione?
3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 346.24 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 66081886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).