N-(1H-imidazol-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine

C13H17N3S — CID 54976562

IUPACN-(1H-imidazol-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
SMILESCSc1ccc(C(C)NCc2ncc[nH]2)cc1
InChIInChI=1S/C13H17N3S/c1-10(16-9-13-14-7-8-15-13)11-3-5-12(17-2)6-4-11/h3-8,10,16H,9H2,1-2H3,(H,14,15)
InChIKeyGIEXQRLINIWEMB-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.98
Rot. Bonds5

About N-(1H-imidazol-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine

N-(1H-imidazol-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine (PubChem CID 54976562) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
PubChem CID54976562
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-(1H-imidazol-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
SMILESCSc1ccc(C(C)NCc2ncc[nH]2)cc1
InChIInChI=1S/C13H17N3S/c1-10(16-9-13-14-7-8-15-13)11-3-5-12(17-2)6-4-11/h3-8,10,16H,9H2,1-2H3,(H,14,15)
InChIKeyGIEXQRLINIWEMB-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(1H-imidazol-2-ylmethylamino)ethyl]phenol
CID 64547217
(1R)-1-(3-fluorophenyl)-N-(1H-imidazol-2-ylmethyl)ethanamine
CID 81368803
2-[2-chloro-2-(4-methylsulfanylphenyl)ethyl]-1H-imidazole
CID 79217007
(1S)-1-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 28623639
1-(4-fluorophenyl)-2-(1H-imidazol-2-ylmethylamino)propan-1-ol
CID 111422085
N-(1H-imidazol-2-ylmethyl)-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanamine
CID 119111306
N-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 54976078
N-(1H-indol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 63001401
N-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine
CID 64546047
(1S)-N-[2-(1H-imidazol-2-yl)ethyl]-1-phenylethanamine
CID 167885469
(1S,3S)-1-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethylamino)butan-1-ol
CID 97249720
3-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]butan-1-amine
CID 43193079

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine (CID 54976562) is N-(1H-imidazol-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine is CSc1ccc(C(C)NCc2ncc[nH]2)cc1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine?
The InChIKey is GIEXQRLINIWEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10(16-9-13-14-7-8-15-13)11-3-5-12(17-2)6-4-11/h3-8,10,16H,9H2,1-2H3,(H,14,15).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine?
N-(1H-imidazol-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine has a molecular weight of 247.37 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine is sourced from PubChem (CID 54976562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).