5-(2,2-difluoroethyl)-1,3-dihydrobenzimidazole-2-thione

C9H8F2N2S — CID 118554909

IUPAC5-(2,2-difluoroethyl)-1,3-dihydrobenzimidazole-2-thione
SMILESFC(F)Cc1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C9H8F2N2S/c10-8(11)4-5-1-2-6-7(3-5)13-9(14)12-6/h1-3,8H,4H2,(H2,12,13,14)
InChIKeyJCHAVQIKSHFZIX-UHFFFAOYSA-N
MW214.24 g/mol
LogP3.03
Rot. Bonds2

About 5-(2,2-difluoroethyl)-1,3-dihydrobenzimidazole-2-thione

5-(2,2-difluoroethyl)-1,3-dihydrobenzimidazole-2-thione (PubChem CID 118554909) has the molecular formula C9H8F2N2S and a molecular weight of 214.24 g/mol. Its IUPAC name is 5-(2,2-difluoroethyl)-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-(2,2-difluoroethyl)-1,3-dihydrobenzimidazole-2-thione
PubChem CID118554909
Molecular FormulaC9H8F2N2S
Molecular Weight214.24 g/mol
Exact Mass214.04
IUPAC Name5-(2,2-difluoroethyl)-1,3-dihydrobenzimidazole-2-thione
SMILESFC(F)Cc1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C9H8F2N2S/c10-8(11)4-5-1-2-6-7(3-5)13-9(14)12-6/h1-3,8H,4H2,(H2,12,13,14)
InChIKeyJCHAVQIKSHFZIX-UHFFFAOYSA-N
XLogP3.03
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 5-(2,2-difluoroethyl)-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-(2,2-difluoroethyl)-1,3-dihydrobenzimidazole-2-thione (CID 118554909) is 5-(2,2-difluoroethyl)-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-(2,2-difluoroethyl)-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-(2,2-difluoroethyl)-1,3-dihydrobenzimidazole-2-thione is FC(F)Cc1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of 5-(2,2-difluoroethyl)-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is JCHAVQIKSHFZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2S/c10-8(11)4-5-1-2-6-7(3-5)13-9(14)12-6/h1-3,8H,4H2,(H2,12,13,14).
What are the key properties of 5-(2,2-difluoroethyl)-1,3-dihydrobenzimidazole-2-thione?
5-(2,2-difluoroethyl)-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 214.24 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethyl)-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 118554909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).