N-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]ethanamine

C13H16FN3S — CID 66065136

IUPACN-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]ethanamine
SMILESCCNCc1cnc(CSc2ccc(F)cc2)[nH]1
InChIInChI=1S/C13H16FN3S/c1-2-15-7-11-8-16-13(17-11)9-18-12-5-3-10(14)4-6-12/h3-6,8,15H,2,7,9H2,1H3,(H,16,17)
InChIKeyMLGOMAVKJLWMCE-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.95
Rot. Bonds6

About N-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]ethanamine

N-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]ethanamine (PubChem CID 66065136) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is N-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]ethanamine
PubChem CID66065136
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC NameN-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]ethanamine
SMILESCCNCc1cnc(CSc2ccc(F)cc2)[nH]1
InChIInChI=1S/C13H16FN3S/c1-2-15-7-11-8-16-13(17-11)9-18-12-5-3-10(14)4-6-12/h3-6,8,15H,2,7,9H2,1H3,(H,16,17)
InChIKeyMLGOMAVKJLWMCE-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]ethanamine (CID 66065136) is N-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]ethanamine is CCNCc1cnc(CSc2ccc(F)cc2)[nH]1.
What is the InChIKey of N-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]ethanamine?
The InChIKey is MLGOMAVKJLWMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S/c1-2-15-7-11-8-16-13(17-11)9-18-12-5-3-10(14)4-6-12/h3-6,8,15H,2,7,9H2,1H3,(H,16,17).
What are the key properties of N-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]ethanamine?
N-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]ethanamine has a molecular weight of 265.36 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 66065136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).