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

C9H6F3IN2S — CID 66066675

IUPAC6-iodo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
SMILESFC(F)(F)Cn1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C9H6F3IN2S/c10-9(11,12)4-15-7-2-1-5(13)3-6(7)14-8(15)16/h1-3H,4H2,(H,14,16)
InChIKeyHPGIIFPAQQYNTO-UHFFFAOYSA-N
MW358.13 g/mol
LogP3.87
Rot. Bonds1

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

6-iodo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione (PubChem CID 66066675) has the molecular formula C9H6F3IN2S and a molecular weight of 358.13 g/mol. Its IUPAC name is 6-iodo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-iodo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
PubChem CID66066675
Molecular FormulaC9H6F3IN2S
Molecular Weight358.13 g/mol
Exact Mass357.92
IUPAC Name6-iodo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
SMILESFC(F)(F)Cn1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C9H6F3IN2S/c10-9(11,12)4-15-7-2-1-5(13)3-6(7)14-8(15)16/h1-3H,4H2,(H,14,16)
InChIKeyHPGIIFPAQQYNTO-UHFFFAOYSA-N
XLogP3.87
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.13
LogP ≤ 53.87
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-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-iodo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione (CID 66066675) is 6-iodo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-iodo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-iodo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione is FC(F)(F)Cn1c(=S)[nH]c2cc(I)ccc21.
What is the InChIKey of 6-iodo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione?
The InChIKey is HPGIIFPAQQYNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3IN2S/c10-9(11,12)4-15-7-2-1-5(13)3-6(7)14-8(15)16/h1-3H,4H2,(H,14,16).
What are the key properties of 6-iodo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione?
6-iodo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione has a molecular weight of 358.13 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66066675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).