2-[[2-(4-methylphenyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine

C13H17N3S — CID 13011248

IUPAC2-[[2-(4-methylphenyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine
SMILESCc1ccc(-c2ncc(CSCCN)[nH]2)cc1
InChIInChI=1S/C13H17N3S/c1-10-2-4-11(5-3-10)13-15-8-12(16-13)9-17-7-6-14/h2-5,8H,6-7,9,14H2,1H3,(H,15,16)
InChIKeyLXRSHBIZRUUPMO-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.58
Rot. Bonds5

About 2-[[2-(4-methylphenyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine

2-[[2-(4-methylphenyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine (PubChem CID 13011248) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-[[2-(4-methylphenyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[2-(4-methylphenyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine
PubChem CID13011248
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-[[2-(4-methylphenyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine
SMILESCc1ccc(-c2ncc(CSCCN)[nH]2)cc1
InChIInChI=1S/C13H17N3S/c1-10-2-4-11(5-3-10)13-15-8-12(16-13)9-17-7-6-14/h2-5,8H,6-7,9,14H2,1H3,(H,15,16)
InChIKeyLXRSHBIZRUUPMO-UHFFFAOYSA-N
XLogP2.58
TPSA54.70 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 ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethanamine;dihydrochloride
CID 131880085
[2-(4-fluorophenyl)-1H-imidazol-5-yl]methanamine
CID 63108865
3-[2-(4-chlorophenyl)-1H-imidazol-5-yl]propan-1-amine
CID 82463546
[2-(3,5-dimethylphenyl)-1H-imidazol-5-yl]methanamine
CID 82506278
2-(4-chlorophenyl)-5-ethyl-1H-imidazole
CID 90782156
3-[2-(4-methoxyphenyl)-1H-imidazol-5-yl]propan-1-amine
CID 82463568
2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine
CID 24764108
2-[2-(4-methylphenyl)ethylsulfanyl]ethanamine
CID 94766822
5-bromo-2-(4-methylphenyl)-1H-imidazole
CID 117259266
2-[2-(4-methylphenoxy)ethylsulfanyl]ethanamine
CID 28918398
[2-(4-propoxyphenyl)-1H-imidazol-5-yl]methanamine
CID 82463581
2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine
CID 43249368

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylphenyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine?
The IUPAC name of 2-[[2-(4-methylphenyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine (CID 13011248) is 2-[[2-(4-methylphenyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[[2-(4-methylphenyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine?
The canonical SMILES for 2-[[2-(4-methylphenyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine is Cc1ccc(-c2ncc(CSCCN)[nH]2)cc1.
What is the InChIKey of 2-[[2-(4-methylphenyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine?
The InChIKey is LXRSHBIZRUUPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10-2-4-11(5-3-10)13-15-8-12(16-13)9-17-7-6-14/h2-5,8H,6-7,9,14H2,1H3,(H,15,16).
What are the key properties of 2-[[2-(4-methylphenyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine?
2-[[2-(4-methylphenyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine has a molecular weight of 247.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylphenyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine is sourced from PubChem (CID 13011248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).