N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine

C13H16FN3S — CID 106533962

IUPACN-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1cc(F)cc(Sc2nccn2C)c1
InChIInChI=1S/C13H16FN3S/c1-3-15-9-10-6-11(14)8-12(7-10)18-13-16-4-5-17(13)2/h4-8,15H,3,9H2,1-2H3
InChIKeyBDTQWBAOHWGSSE-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.82
Rot. Bonds5

About N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine

N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine (PubChem CID 106533962) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine
PubChem CID106533962
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC NameN-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1cc(F)cc(Sc2nccn2C)c1
InChIInChI=1S/C13H16FN3S/c1-3-15-9-10-6-11(14)8-12(7-10)18-13-16-4-5-17(13)2/h4-8,15H,3,9H2,1-2H3
InChIKeyBDTQWBAOHWGSSE-UHFFFAOYSA-N
XLogP2.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine
CID 106533961
N-[[3-fluoro-5-(4-fluorophenyl)sulfanylphenyl]methyl]ethanamine
CID 106533997
3-[3-(ethylaminomethyl)-5-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 106534120
N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]ethanamine
CID 106534223
N-[[3-fluoro-5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 106534219
N-[[3,5-difluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63805216
N-[[3-fluoro-5-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 114527311
N-[[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine
CID 106534160
N-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine
CID 106534100
N-[[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine
CID 114062031
N-[[3-fluoro-5-(2-propylimidazol-1-yl)phenyl]methyl]ethanamine
CID 106533182
3,5-difluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
CID 25416983

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine?
The IUPAC name of N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine (CID 106533962) is N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine is CCNCc1cc(F)cc(Sc2nccn2C)c1.
What is the InChIKey of N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine?
The InChIKey is BDTQWBAOHWGSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S/c1-3-15-9-10-6-11(14)8-12(7-10)18-13-16-4-5-17(13)2/h4-8,15H,3,9H2,1-2H3.
What are the key properties of N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine?
N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine has a molecular weight of 265.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine is sourced from PubChem (CID 106533962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).