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

C15H21IN2S — CID 115569119

IUPAC6-iodo-3-octyl-1H-benzimidazole-2-thione
SMILESCCCCCCCCn1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C15H21IN2S/c1-2-3-4-5-6-7-10-18-14-9-8-12(16)11-13(14)17-15(18)19/h8-9,11H,2-7,10H2,1H3,(H,17,19)
InChIKeyBRKJSDDJZFLOIY-UHFFFAOYSA-N
MW388.32 g/mol
LogP5.66
Rot. Bonds7

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

6-iodo-3-octyl-1H-benzimidazole-2-thione (PubChem CID 115569119) has the molecular formula C15H21IN2S and a molecular weight of 388.32 g/mol. Its IUPAC name is 6-iodo-3-octyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-iodo-3-octyl-1H-benzimidazole-2-thione
PubChem CID115569119
Molecular FormulaC15H21IN2S
Molecular Weight388.32 g/mol
Exact Mass388.05
IUPAC Name6-iodo-3-octyl-1H-benzimidazole-2-thione
SMILESCCCCCCCCn1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C15H21IN2S/c1-2-3-4-5-6-7-10-18-14-9-8-12(16)11-13(14)17-15(18)19/h8-9,11H,2-7,10H2,1H3,(H,17,19)
InChIKeyBRKJSDDJZFLOIY-UHFFFAOYSA-N
XLogP5.66
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.32
LogP ≤ 55.66
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'}

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Related Compounds

3-hexyl-6-iodo-1H-benzimidazole-2-thione
CID 66081531
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 6-iodo-3-octyl-1H-benzimidazole-2-thione?
The IUPAC name of 6-iodo-3-octyl-1H-benzimidazole-2-thione (CID 115569119) is 6-iodo-3-octyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-iodo-3-octyl-1H-benzimidazole-2-thione?
The canonical SMILES for 6-iodo-3-octyl-1H-benzimidazole-2-thione is CCCCCCCCn1c(=S)[nH]c2cc(I)ccc21.
What is the InChIKey of 6-iodo-3-octyl-1H-benzimidazole-2-thione?
The InChIKey is BRKJSDDJZFLOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IN2S/c1-2-3-4-5-6-7-10-18-14-9-8-12(16)11-13(14)17-15(18)19/h8-9,11H,2-7,10H2,1H3,(H,17,19).
What are the key properties of 6-iodo-3-octyl-1H-benzimidazole-2-thione?
6-iodo-3-octyl-1H-benzimidazole-2-thione has a molecular weight of 388.32 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-octyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115569119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).