6-bromo-5-fluoro-1-(4-methylsulfanylbutyl)benzimidazol-2-amine

C12H15BrFN3S — CID 116738528

IUPAC6-bromo-5-fluoro-1-(4-methylsulfanylbutyl)benzimidazol-2-amine
SMILESCSCCCCn1c(N)nc2cc(F)c(Br)cc21
InChIInChI=1S/C12H15BrFN3S/c1-18-5-3-2-4-17-11-6-8(13)9(14)7-10(11)16-12(17)15/h6-7H,2-5H2,1H3,(H2,15,16)
InChIKeyYHTULNCDBLIIEE-UHFFFAOYSA-N
MW332.24 g/mol
LogP3.66
Rot. Bonds5

About 6-bromo-5-fluoro-1-(4-methylsulfanylbutyl)benzimidazol-2-amine

6-bromo-5-fluoro-1-(4-methylsulfanylbutyl)benzimidazol-2-amine (PubChem CID 116738528) has the molecular formula C12H15BrFN3S and a molecular weight of 332.24 g/mol. Its IUPAC name is 6-bromo-5-fluoro-1-(4-methylsulfanylbutyl)benzimidazol-2-amine.

Molecular Properties

Compound Name6-bromo-5-fluoro-1-(4-methylsulfanylbutyl)benzimidazol-2-amine
PubChem CID116738528
Molecular FormulaC12H15BrFN3S
Molecular Weight332.24 g/mol
Exact Mass331.02
IUPAC Name6-bromo-5-fluoro-1-(4-methylsulfanylbutyl)benzimidazol-2-amine
SMILESCSCCCCn1c(N)nc2cc(F)c(Br)cc21
InChIInChI=1S/C12H15BrFN3S/c1-18-5-3-2-4-17-11-6-8(13)9(14)7-10(11)16-12(17)15/h6-7H,2-5H2,1H3,(H2,15,16)
InChIKeyYHTULNCDBLIIEE-UHFFFAOYSA-N
XLogP3.66
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-bromo-5-fluoro-1-octylbenzimidazol-2-amine
CID 116738456
6-bromo-5-fluoro-1-(5-methylhexyl)benzimidazol-2-amine
CID 116738450
5-bromo-6-fluoro-1-pentylbenzimidazol-2-amine
CID 66086682
6-bromo-2-(chloromethyl)-5-fluoro-1-(3-methylsulfanylpropyl)benzimidazole
CID 116739118
5-bromo-6-fluoro-1-propylbenzimidazol-2-amine
CID 66088233
3-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-N-methylpropanamide
CID 116738268
6-bromo-1-[2-[ethyl(methyl)amino]ethyl]-5-fluorobenzimidazol-2-amine
CID 116738307
6-bromo-5-fluoro-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine
CID 116738236
ethyl 4-(2-amino-5-bromo-6-fluorobenzimidazol-1-yl)butanoate
CID 66088450
2-(2-amino-6-bromo-5-fluorobenzimidazol-1-yl)-N,N-dimethylacetamide
CID 116738123
6-bromo-1-(2,2-dimethylbutyl)-5-fluorobenzimidazol-2-amine
CID 103462895
6-bromo-3-(4-methylsulfanylbutyl)imidazo[4,5-b]pyridin-2-amine
CID 113487873

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-1-(4-methylsulfanylbutyl)benzimidazol-2-amine?
The IUPAC name of 6-bromo-5-fluoro-1-(4-methylsulfanylbutyl)benzimidazol-2-amine (CID 116738528) is 6-bromo-5-fluoro-1-(4-methylsulfanylbutyl)benzimidazol-2-amine.
What is the SMILES notation for 6-bromo-5-fluoro-1-(4-methylsulfanylbutyl)benzimidazol-2-amine?
The canonical SMILES for 6-bromo-5-fluoro-1-(4-methylsulfanylbutyl)benzimidazol-2-amine is CSCCCCn1c(N)nc2cc(F)c(Br)cc21.
What is the InChIKey of 6-bromo-5-fluoro-1-(4-methylsulfanylbutyl)benzimidazol-2-amine?
The InChIKey is YHTULNCDBLIIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3S/c1-18-5-3-2-4-17-11-6-8(13)9(14)7-10(11)16-12(17)15/h6-7H,2-5H2,1H3,(H2,15,16).
What are the key properties of 6-bromo-5-fluoro-1-(4-methylsulfanylbutyl)benzimidazol-2-amine?
6-bromo-5-fluoro-1-(4-methylsulfanylbutyl)benzimidazol-2-amine has a molecular weight of 332.24 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-1-(4-methylsulfanylbutyl)benzimidazol-2-amine is sourced from PubChem (CID 116738528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).