5-fluoro-1-(3-methylsulfanylbutyl)benzimidazol-2-amine

C12H16FN3S — CID 113494111

IUPAC5-fluoro-1-(3-methylsulfanylbutyl)benzimidazol-2-amine
SMILESCSC(C)CCn1c(N)nc2cc(F)ccc21
InChIInChI=1S/C12H16FN3S/c1-8(17-2)5-6-16-11-4-3-9(13)7-10(11)15-12(16)14/h3-4,7-8H,5-6H2,1-2H3,(H2,14,15)
InChIKeySMPAGRKWCAZBRS-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.90
Rot. Bonds4

About 5-fluoro-1-(3-methylsulfanylbutyl)benzimidazol-2-amine

5-fluoro-1-(3-methylsulfanylbutyl)benzimidazol-2-amine (PubChem CID 113494111) has the molecular formula C12H16FN3S and a molecular weight of 253.35 g/mol. Its IUPAC name is 5-fluoro-1-(3-methylsulfanylbutyl)benzimidazol-2-amine.

Molecular Properties

Compound Name5-fluoro-1-(3-methylsulfanylbutyl)benzimidazol-2-amine
PubChem CID113494111
Molecular FormulaC12H16FN3S
Molecular Weight253.35 g/mol
Exact Mass253.10
IUPAC Name5-fluoro-1-(3-methylsulfanylbutyl)benzimidazol-2-amine
SMILESCSC(C)CCn1c(N)nc2cc(F)ccc21
InChIInChI=1S/C12H16FN3S/c1-8(17-2)5-6-16-11-4-3-9(13)7-10(11)15-12(16)14/h3-4,7-8H,5-6H2,1-2H3,(H2,14,15)
InChIKeySMPAGRKWCAZBRS-UHFFFAOYSA-N
XLogP2.90
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 43661623
1-(2-cyclopentylethyl)-5-fluorobenzimidazol-2-amine
CID 54932894
5-fluoro-1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazol-2-amine
CID 62993390
5-fluoro-1-(2-imidazol-1-ylethyl)benzimidazol-2-amine
CID 54951192
2-(chloromethyl)-5-methyl-1-(3-methylsulfanylbutyl)benzimidazole
CID 113494126
5-fluoro-1-[2-(1,3-thiazol-2-yl)ethyl]benzimidazol-2-amine
CID 63240191
1-[2-(4-fluorophenyl)ethyl]-5-methylbenzimidazol-2-amine
CID 43661501
2-[2-(2-amino-5-fluorobenzimidazol-1-yl)ethoxy]acetamide
CID 106240033
1-[(4,5-dimethylthiophen-2-yl)methyl]-5-fluorobenzimidazol-2-amine
CID 65245395
5-methyl-1-(3-phenylbutyl)benzimidazol-2-amine
CID 62987867
1-(cyclohexylmethyl)-5-fluorobenzimidazol-2-amine
CID 43662075
5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazol-2-amine
CID 103593126

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(3-methylsulfanylbutyl)benzimidazol-2-amine?
The IUPAC name of 5-fluoro-1-(3-methylsulfanylbutyl)benzimidazol-2-amine (CID 113494111) is 5-fluoro-1-(3-methylsulfanylbutyl)benzimidazol-2-amine.
What is the SMILES notation for 5-fluoro-1-(3-methylsulfanylbutyl)benzimidazol-2-amine?
The canonical SMILES for 5-fluoro-1-(3-methylsulfanylbutyl)benzimidazol-2-amine is CSC(C)CCn1c(N)nc2cc(F)ccc21.
What is the InChIKey of 5-fluoro-1-(3-methylsulfanylbutyl)benzimidazol-2-amine?
The InChIKey is SMPAGRKWCAZBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3S/c1-8(17-2)5-6-16-11-4-3-9(13)7-10(11)15-12(16)14/h3-4,7-8H,5-6H2,1-2H3,(H2,14,15).
What are the key properties of 5-fluoro-1-(3-methylsulfanylbutyl)benzimidazol-2-amine?
5-fluoro-1-(3-methylsulfanylbutyl)benzimidazol-2-amine has a molecular weight of 253.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(3-methylsulfanylbutyl)benzimidazol-2-amine is sourced from PubChem (CID 113494111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).