6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione

C12H12ClF3N2S — CID 115520840

IUPAC6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
SMILESFC(F)(F)CCCCn1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C12H12ClF3N2S/c13-8-3-4-10-9(7-8)17-11(19)18(10)6-2-1-5-12(14,15)16/h3-4,7H,1-2,5-6H2,(H,17,19)
InChIKeyUPCRGSWXGSSPFO-UHFFFAOYSA-N
MW308.76 g/mol
LogP5.08
Rot. Bonds4

About 6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione

6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione (PubChem CID 115520840) has the molecular formula C12H12ClF3N2S and a molecular weight of 308.76 g/mol. Its IUPAC name is 6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
PubChem CID115520840
Molecular FormulaC12H12ClF3N2S
Molecular Weight308.76 g/mol
Exact Mass308.04
IUPAC Name6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
SMILESFC(F)(F)CCCCn1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C12H12ClF3N2S/c13-8-3-4-10-9(7-8)17-11(19)18(10)6-2-1-5-12(14,15)16/h3-4,7H,1-2,5-6H2,(H,17,19)
InChIKeyUPCRGSWXGSSPFO-UHFFFAOYSA-N
XLogP5.08
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.76
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520857
6-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659258
6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione
CID 113327851
5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 115470095
6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 115326352
6-chloro-3-[3-(dimethylamino)propyl]-1H-benzimidazole-2-thione
CID 43659274
6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione
CID 63546914
5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520864
6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
CID 106005824
6-fluoro-5-methoxy-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520845
6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione
CID 82943549
6-chloro-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 54943845

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione (CID 115520840) is 6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione is FC(F)(F)CCCCn1c(=S)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione?
The InChIKey is UPCRGSWXGSSPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2S/c13-8-3-4-10-9(7-8)17-11(19)18(10)6-2-1-5-12(14,15)16/h3-4,7H,1-2,5-6H2,(H,17,19).
What are the key properties of 6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione?
6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione has a molecular weight of 308.76 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115520840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).