5-fluoro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione

C15H21FN2S — CID 63546754

IUPAC5-fluoro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(C)(C)CC(C)(C)n1c(=S)[nH]c2ccc(F)cc21
InChIInChI=1S/C15H21FN2S/c1-14(2,3)9-15(4,5)18-12-8-10(16)6-7-11(12)17-13(18)19/h6-8H,9H2,1-5H3,(H,17,19)
InChIKeyUOCBUGXLUJUSBG-UHFFFAOYSA-N
MW280.41 g/mol
LogP5.01
Rot. Bonds2

About 5-fluoro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione

5-fluoro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 63546754) has the molecular formula C15H21FN2S and a molecular weight of 280.41 g/mol. Its IUPAC name is 5-fluoro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione
PubChem CID63546754
Molecular FormulaC15H21FN2S
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Name5-fluoro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(C)(C)CC(C)(C)n1c(=S)[nH]c2ccc(F)cc21
InChIInChI=1S/C15H21FN2S/c1-14(2,3)9-15(4,5)18-12-8-10(16)6-7-11(12)17-13(18)19/h6-8H,9H2,1-5H3,(H,17,19)
InChIKeyUOCBUGXLUJUSBG-UHFFFAOYSA-N
XLogP5.01
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.41
LogP ≤ 55.01
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 5-fluoro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione (CID 63546754) is 5-fluoro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione is CC(C)(C)CC(C)(C)n1c(=S)[nH]c2ccc(F)cc21.
What is the InChIKey of 5-fluoro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is UOCBUGXLUJUSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2S/c1-14(2,3)9-15(4,5)18-12-8-10(16)6-7-11(12)17-13(18)19/h6-8H,9H2,1-5H3,(H,17,19).
What are the key properties of 5-fluoro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione?
5-fluoro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 280.41 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 63546754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).