4-(3-tert-butyl-2-fluorophenyl)-5-methylsulfanyl-1H-benzimidazole

C18H19FN2S — CID 118329310

IUPAC4-(3-tert-butyl-2-fluorophenyl)-5-methylsulfanyl-1H-benzimidazole
SMILESCSc1ccc2[nH]cnc2c1-c1cccc(C(C)(C)C)c1F
InChIInChI=1S/C18H19FN2S/c1-18(2,3)12-7-5-6-11(16(12)19)15-14(22-4)9-8-13-17(15)21-10-20-13/h5-10H,1-4H3,(H,20,21)
InChIKeyZRKLBJJSKYBJMH-UHFFFAOYSA-N
MW314.43 g/mol
LogP5.39
Rot. Bonds2

About 4-(3-tert-butyl-2-fluorophenyl)-5-methylsulfanyl-1H-benzimidazole

4-(3-tert-butyl-2-fluorophenyl)-5-methylsulfanyl-1H-benzimidazole (PubChem CID 118329310) has the molecular formula C18H19FN2S and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-(3-tert-butyl-2-fluorophenyl)-5-methylsulfanyl-1H-benzimidazole.

Molecular Properties

Compound Name4-(3-tert-butyl-2-fluorophenyl)-5-methylsulfanyl-1H-benzimidazole
PubChem CID118329310
Molecular FormulaC18H19FN2S
Molecular Weight314.43 g/mol
Exact Mass314.13
IUPAC Name4-(3-tert-butyl-2-fluorophenyl)-5-methylsulfanyl-1H-benzimidazole
SMILESCSc1ccc2[nH]cnc2c1-c1cccc(C(C)(C)C)c1F
InChIInChI=1S/C18H19FN2S/c1-18(2,3)12-7-5-6-11(16(12)19)15-14(22-4)9-8-13-17(15)21-10-20-13/h5-10H,1-4H3,(H,20,21)
InChIKeyZRKLBJJSKYBJMH-UHFFFAOYSA-N
XLogP5.39
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-2-fluorophenyl)-5-methylsulfanyl-1H-benzimidazole?
The IUPAC name of 4-(3-tert-butyl-2-fluorophenyl)-5-methylsulfanyl-1H-benzimidazole (CID 118329310) is 4-(3-tert-butyl-2-fluorophenyl)-5-methylsulfanyl-1H-benzimidazole.
What is the SMILES notation for 4-(3-tert-butyl-2-fluorophenyl)-5-methylsulfanyl-1H-benzimidazole?
The canonical SMILES for 4-(3-tert-butyl-2-fluorophenyl)-5-methylsulfanyl-1H-benzimidazole is CSc1ccc2[nH]cnc2c1-c1cccc(C(C)(C)C)c1F.
What is the InChIKey of 4-(3-tert-butyl-2-fluorophenyl)-5-methylsulfanyl-1H-benzimidazole?
The InChIKey is ZRKLBJJSKYBJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2S/c1-18(2,3)12-7-5-6-11(16(12)19)15-14(22-4)9-8-13-17(15)21-10-20-13/h5-10H,1-4H3,(H,20,21).
What are the key properties of 4-(3-tert-butyl-2-fluorophenyl)-5-methylsulfanyl-1H-benzimidazole?
4-(3-tert-butyl-2-fluorophenyl)-5-methylsulfanyl-1H-benzimidazole has a molecular weight of 314.43 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-2-fluorophenyl)-5-methylsulfanyl-1H-benzimidazole is sourced from PubChem (CID 118329310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).