5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione

C12H11FN4OS — CID 106419428

IUPAC5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1nc(CCn2c(=S)[nH]c3ccc(F)cc32)no1
InChIInChI=1S/C12H11FN4OS/c1-7-14-11(16-18-7)4-5-17-10-6-8(13)2-3-9(10)15-12(17)19/h2-3,6H,4-5H2,1H3,(H,15,19)
InChIKeyGSYRDUJCHAAXQS-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.77
Rot. Bonds3

About 5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione

5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 106419428) has the molecular formula C12H11FN4OS and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID106419428
Molecular FormulaC12H11FN4OS
Molecular Weight278.31 g/mol
Exact Mass278.06
IUPAC Name5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1nc(CCn2c(=S)[nH]c3ccc(F)cc32)no1
InChIInChI=1S/C12H11FN4OS/c1-7-14-11(16-18-7)4-5-17-10-6-8(13)2-3-9(10)15-12(17)19/h2-3,6H,4-5H2,1H3,(H,15,19)
InChIKeyGSYRDUJCHAAXQS-UHFFFAOYSA-N
XLogP2.77
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione (CID 106419428) is 5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione is Cc1nc(CCn2c(=S)[nH]c3ccc(F)cc32)no1.
What is the InChIKey of 5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is GSYRDUJCHAAXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4OS/c1-7-14-11(16-18-7)4-5-17-10-6-8(13)2-3-9(10)15-12(17)19/h2-3,6H,4-5H2,1H3,(H,15,19).
What are the key properties of 5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 278.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106419428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).