3-(difluoromethyl)-1H-benzimidazole-2-thione

C8H6F2N2S — CID 7064097

IUPAC3-(difluoromethyl)-1H-benzimidazole-2-thione
SMILESFC(F)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C8H6F2N2S/c9-7(10)12-6-4-2-1-3-5(6)11-8(12)13/h1-4,7H,(H,11,13)
InChIKeyDBYSDRXFCQQCBC-UHFFFAOYSA-N
MW200.21 g/mol
LogP3.09
Rot. Bonds1

About 3-(difluoromethyl)-1H-benzimidazole-2-thione

3-(difluoromethyl)-1H-benzimidazole-2-thione (PubChem CID 7064097) has the molecular formula C8H6F2N2S and a molecular weight of 200.21 g/mol. Its IUPAC name is 3-(difluoromethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(difluoromethyl)-1H-benzimidazole-2-thione
PubChem CID7064097
Molecular FormulaC8H6F2N2S
Molecular Weight200.21 g/mol
Exact Mass200.02
IUPAC Name3-(difluoromethyl)-1H-benzimidazole-2-thione
SMILESFC(F)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C8H6F2N2S/c9-7(10)12-6-4-2-1-3-5(6)11-8(12)13/h1-4,7H,(H,11,13)
InChIKeyDBYSDRXFCQQCBC-UHFFFAOYSA-N
XLogP3.09
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(difluoromethyl)-1H-benzimidazole-2-thione (CID 7064097) is 3-(difluoromethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(difluoromethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(difluoromethyl)-1H-benzimidazole-2-thione is FC(F)n1c(=S)[nH]c2ccccc21.
What is the InChIKey of 3-(difluoromethyl)-1H-benzimidazole-2-thione?
The InChIKey is DBYSDRXFCQQCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2S/c9-7(10)12-6-4-2-1-3-5(6)11-8(12)13/h1-4,7H,(H,11,13).
What are the key properties of 3-(difluoromethyl)-1H-benzimidazole-2-thione?
3-(difluoromethyl)-1H-benzimidazole-2-thione has a molecular weight of 200.21 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 7064097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).