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

C13H16BrN3S — CID 114062031

IUPACN-[[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)ccc1Sc1nccn1C
InChIInChI=1S/C13H16BrN3S/c1-3-15-9-10-8-11(14)4-5-12(10)18-13-16-6-7-17(13)2/h4-8,15H,3,9H2,1-2H3
InChIKeyVFDYLOAIQPUBPR-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.44
Rot. Bonds5

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

N-[[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine (PubChem CID 114062031) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is N-[[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine
PubChem CID114062031
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC NameN-[[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)ccc1Sc1nccn1C
InChIInChI=1S/C13H16BrN3S/c1-3-15-9-10-8-11(14)4-5-12(10)18-13-16-6-7-17(13)2/h4-8,15H,3,9H2,1-2H3
InChIKeyVFDYLOAIQPUBPR-UHFFFAOYSA-N
XLogP3.44
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 63806437
N-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine
CID 82976192
[5-methyl-2-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine
CID 107931425
[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]methanamine
CID 63674003
N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine
CID 106533962
2-methyl-N-[[3-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63807138
N-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 81159841
1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine
CID 114062032
N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride
CID 86262337
1-(5-bromo-2-propoxyphenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 63237378
5-bromo-2-[(1-methylimidazol-2-yl)sulfanylmethyl]pyridine
CID 115622303
N-[[4-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 63813198

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine?
The IUPAC name of N-[[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine (CID 114062031) is N-[[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine is CCNCc1cc(Br)ccc1Sc1nccn1C.
What is the InChIKey of N-[[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine?
The InChIKey is VFDYLOAIQPUBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-3-15-9-10-8-11(14)4-5-12(10)18-13-16-6-7-17(13)2/h4-8,15H,3,9H2,1-2H3.
What are the key properties of N-[[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine?
N-[[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine has a molecular weight of 326.26 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine is sourced from PubChem (CID 114062031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).