2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)ethanamine

C13H17N3S — CID 107783873

IUPAC2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)ethanamine
SMILESCNC(CSc1ncc[nH]1)c1ccc(C)cc1
InChIInChI=1S/C13H17N3S/c1-10-3-5-11(6-4-10)12(14-2)9-17-13-15-7-8-16-13/h3-8,12,14H,9H2,1-2H3,(H,15,16)
InChIKeyHLZJGJLTJFRWBL-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.77
Rot. Bonds5

About 2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)ethanamine

2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)ethanamine (PubChem CID 107783873) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)ethanamine.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)ethanamine
PubChem CID107783873
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)ethanamine
SMILESCNC(CSc1ncc[nH]1)c1ccc(C)cc1
InChIInChI=1S/C13H17N3S/c1-10-3-5-11(6-4-10)12(14-2)9-17-13-15-7-8-16-13/h3-8,12,14H,9H2,1-2H3,(H,15,16)
InChIKeyHLZJGJLTJFRWBL-UHFFFAOYSA-N
XLogP2.77
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-(1H-imidazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 107783914
2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)propan-1-amine
CID 107783907
N-[2-(1H-imidazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 107783749
N-methyl-1-(4-methylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanamine
CID 64633477
N-ethyl-2-(1H-imidazol-2-ylsulfanyl)-1-(3-methylphenyl)ethanamine
CID 107784064
1-(1H-imidazol-2-ylsulfanyl)-3-methoxy-N-methylpropan-2-amine
CID 107784074
2-(2,5-dimethylphenyl)sulfanyl-N-methyl-1-(4-methylphenyl)ethanamine
CID 64648242
1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylpropan-1-amine
CID 107780626
N-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
CID 64648111
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-1-(4-methylphenyl)ethanamine
CID 102926336
N-methyl-2-(2-methylfuran-3-yl)sulfanyl-1-(4-methylphenyl)ethanamine
CID 107784202
(1S)-2-fluoro-N-methyl-1-(4-methylphenyl)ethanamine
CID 90212789

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)ethanamine?
The IUPAC name of 2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)ethanamine (CID 107783873) is 2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)ethanamine.
What is the SMILES notation for 2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)ethanamine?
The canonical SMILES for 2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)ethanamine is CNC(CSc1ncc[nH]1)c1ccc(C)cc1.
What is the InChIKey of 2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)ethanamine?
The InChIKey is HLZJGJLTJFRWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10-3-5-11(6-4-10)12(14-2)9-17-13-15-7-8-16-13/h3-8,12,14H,9H2,1-2H3,(H,15,16).
What are the key properties of 2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)ethanamine?
2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)ethanamine has a molecular weight of 247.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)ethanamine is sourced from PubChem (CID 107783873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).