4,5-difluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione

C14H18F2N2S — CID 63926118

IUPAC4,5-difluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(C)CCC(C)n1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C14H18F2N2S/c1-8(2)4-5-9(3)18-13-11(17-14(18)19)7-6-10(15)12(13)16/h6-9H,4-5H2,1-3H3,(H,17,19)
InChIKeyFKZLGNAFGLEDMI-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.97
Rot. Bonds4

About 4,5-difluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione

4,5-difluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 63926118) has the molecular formula C14H18F2N2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4,5-difluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4,5-difluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
PubChem CID63926118
Molecular FormulaC14H18F2N2S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name4,5-difluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(C)CCC(C)n1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C14H18F2N2S/c1-8(2)4-5-9(3)18-13-11(17-14(18)19)7-6-10(15)12(13)16/h6-9H,4-5H2,1-3H3,(H,17,19)
InChIKeyFKZLGNAFGLEDMI-UHFFFAOYSA-N
XLogP4.97
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.97
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 4,5-difluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 4,5-difluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione (CID 63926118) is 4,5-difluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4,5-difluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4,5-difluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione is CC(C)CCC(C)n1c(=S)[nH]c2ccc(F)c(F)c21.
What is the InChIKey of 4,5-difluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is FKZLGNAFGLEDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2S/c1-8(2)4-5-9(3)18-13-11(17-14(18)19)7-6-10(15)12(13)16/h6-9H,4-5H2,1-3H3,(H,17,19).
What are the key properties of 4,5-difluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione?
4,5-difluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 284.38 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 63926118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).