5-fluoro-3-(4-imidazol-1-ylbutyl)-1H-benzimidazole-2-thione

C14H15FN4S — CID 62378551

IUPAC5-fluoro-3-(4-imidazol-1-ylbutyl)-1H-benzimidazole-2-thione
SMILESFc1ccc2[nH]c(=S)n(CCCCn3ccnc3)c2c1
InChIInChI=1S/C14H15FN4S/c15-11-3-4-12-13(9-11)19(14(20)17-12)7-2-1-6-18-8-5-16-10-18/h3-5,8-10H,1-2,6-7H2,(H,17,20)
InChIKeyAJWRFWOPNWIHRW-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.51
Rot. Bonds5

About 5-fluoro-3-(4-imidazol-1-ylbutyl)-1H-benzimidazole-2-thione

5-fluoro-3-(4-imidazol-1-ylbutyl)-1H-benzimidazole-2-thione (PubChem CID 62378551) has the molecular formula C14H15FN4S and a molecular weight of 290.37 g/mol. Its IUPAC name is 5-fluoro-3-(4-imidazol-1-ylbutyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-3-(4-imidazol-1-ylbutyl)-1H-benzimidazole-2-thione
PubChem CID62378551
Molecular FormulaC14H15FN4S
Molecular Weight290.37 g/mol
Exact Mass290.10
IUPAC Name5-fluoro-3-(4-imidazol-1-ylbutyl)-1H-benzimidazole-2-thione
SMILESFc1ccc2[nH]c(=S)n(CCCCn3ccnc3)c2c1
InChIInChI=1S/C14H15FN4S/c15-11-3-4-12-13(9-11)19(14(20)17-12)7-2-1-6-18-8-5-16-10-18/h3-5,8-10H,1-2,6-7H2,(H,17,20)
InChIKeyAJWRFWOPNWIHRW-UHFFFAOYSA-N
XLogP3.51
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-butyl-5-fluoro-1H-benzimidazole-2-thione
CID 62377152
1-[5-(4-fluorophenoxy)pentyl]imidazole
CID 2851826
1-[6-(2,4-difluorophenoxy)hexyl]imidazole;hydrochloride
CID 19378837
5-fluoro-3-(2-morpholin-4-ylethyl)-1H-benzimidazole-2-thione
CID 55067546
3-(4-imidazol-1-ylbutyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79287920
1-[4-(4-fluorophenoxy)butyl]imidazole
CID 31196577
3-(2-cyclohexylethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 63545469
2-[2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236115
5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419428
2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 62375839
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione
CID 113327851

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(4-imidazol-1-ylbutyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-3-(4-imidazol-1-ylbutyl)-1H-benzimidazole-2-thione (CID 62378551) is 5-fluoro-3-(4-imidazol-1-ylbutyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-3-(4-imidazol-1-ylbutyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-3-(4-imidazol-1-ylbutyl)-1H-benzimidazole-2-thione is Fc1ccc2[nH]c(=S)n(CCCCn3ccnc3)c2c1.
What is the InChIKey of 5-fluoro-3-(4-imidazol-1-ylbutyl)-1H-benzimidazole-2-thione?
The InChIKey is AJWRFWOPNWIHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4S/c15-11-3-4-12-13(9-11)19(14(20)17-12)7-2-1-6-18-8-5-16-10-18/h3-5,8-10H,1-2,6-7H2,(H,17,20).
What are the key properties of 5-fluoro-3-(4-imidazol-1-ylbutyl)-1H-benzimidazole-2-thione?
5-fluoro-3-(4-imidazol-1-ylbutyl)-1H-benzimidazole-2-thione has a molecular weight of 290.37 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(4-imidazol-1-ylbutyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 62378551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).