N-[[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine

C13H16FN3S — CID 114001114

IUPACN-[[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1Sc1ncc[nH]1
InChIInChI=1S/C13H16FN3S/c1-2-5-15-9-10-8-11(14)3-4-12(10)18-13-16-6-7-17-13/h3-4,6-8,15H,2,5,9H2,1H3,(H,16,17)
InChIKeySGUSEPGXHBFSQY-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.20
Rot. Bonds6

About N-[[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine

N-[[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 114001114) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is N-[[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID114001114
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC NameN-[[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1Sc1ncc[nH]1
InChIInChI=1S/C13H16FN3S/c1-2-5-15-9-10-8-11(14)3-4-12(10)18-13-16-6-7-17-13/h3-4,6-8,15H,2,5,9H2,1H3,(H,16,17)
InChIKeySGUSEPGXHBFSQY-UHFFFAOYSA-N
XLogP3.20
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-fluoro-2-pyridin-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 55240383
N-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 107783051
N-[[2-(1H-imidazol-2-ylsulfanyl)quinolin-3-yl]methyl]propan-1-amine
CID 107783164
N-[[2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 107783150
N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 63808752
N-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine
CID 106926785
N-[[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63813190
1-[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]ethanol
CID 107783375
3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66128560
N-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]propan-1-amine
CID 55240804
N-[(5-fluoro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 63809715
N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine
CID 63806922

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine (CID 114001114) is N-[[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine is CCCNCc1cc(F)ccc1Sc1ncc[nH]1.
What is the InChIKey of N-[[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is SGUSEPGXHBFSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S/c1-2-5-15-9-10-8-11(14)3-4-12(10)18-13-16-6-7-17-13/h3-4,6-8,15H,2,5,9H2,1H3,(H,16,17).
What are the key properties of N-[[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine?
N-[[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 265.36 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114001114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).