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

C13H17IN2S — CID 66081336

IUPAC3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione
SMILESCC(C)C(C)Cn1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C13H17IN2S/c1-8(2)9(3)7-16-12-5-4-10(14)6-11(12)15-13(16)17/h4-6,8-9H,7H2,1-3H3,(H,15,17)
InChIKeyFRPCDPTUYWNAAD-UHFFFAOYSA-N
MW360.26 g/mol
LogP4.60
Rot. Bonds3

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

3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione (PubChem CID 66081336) has the molecular formula C13H17IN2S and a molecular weight of 360.26 g/mol. Its IUPAC name is 3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione
PubChem CID66081336
Molecular FormulaC13H17IN2S
Molecular Weight360.26 g/mol
Exact Mass360.02
IUPAC Name3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione
SMILESCC(C)C(C)Cn1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C13H17IN2S/c1-8(2)9(3)7-16-12-5-4-10(14)6-11(12)15-13(16)17/h4-6,8-9H,7H2,1-3H3,(H,15,17)
InChIKeyFRPCDPTUYWNAAD-UHFFFAOYSA-N
XLogP4.60
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 ≤ 54.60
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

3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081886
6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione
CID 66081315
3-hexyl-6-iodo-1H-benzimidazole-2-thione
CID 66081531
6-iodo-3-octyl-1H-benzimidazole-2-thione
CID 115569119
6-iodo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 66066675
6-iodo-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione
CID 66082284
6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
CID 102906761
5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 65346910
3-(2,3-dimethylbutyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83008809
3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione
CID 66063923
3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione
CID 66082521
6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione
CID 66063932

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione (CID 66081336) is 3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione is CC(C)C(C)Cn1c(=S)[nH]c2cc(I)ccc21.
What is the InChIKey of 3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is FRPCDPTUYWNAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2S/c1-8(2)9(3)7-16-12-5-4-10(14)6-11(12)15-13(16)17/h4-6,8-9H,7H2,1-3H3,(H,15,17).
What are the key properties of 3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione?
3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 360.26 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 66081336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).