2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanamine

C12H15N3OS — CID 43249391

IUPAC2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanamine
SMILESCc1ccc(-c2noc(CSCCN)n2)cc1
InChIInChI=1S/C12H15N3OS/c1-9-2-4-10(5-3-9)12-14-11(16-15-12)8-17-7-6-13/h2-5H,6-8,13H2,1H3
InChIKeyNAHVAKBRODMYOA-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.24
Rot. Bonds5

About 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanamine

2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanamine (PubChem CID 43249391) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanamine
PubChem CID43249391
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanamine
SMILESCc1ccc(-c2noc(CSCCN)n2)cc1
InChIInChI=1S/C12H15N3OS/c1-9-2-4-10(5-3-9)12-14-11(16-15-12)8-17-7-6-13/h2-5H,6-8,13H2,1H3
InChIKeyNAHVAKBRODMYOA-UHFFFAOYSA-N
XLogP2.24
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine
CID 43249554
N,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine
CID 3046126
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 50759800
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine
CID 66231056
2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 96663539
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 8522837
3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43241511
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106850703
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64672034
5-[(2S)-2-methylpentyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 154661009
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79845872
5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 2290928

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanamine?
The IUPAC name of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanamine (CID 43249391) is 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanamine?
The canonical SMILES for 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanamine is Cc1ccc(-c2noc(CSCCN)n2)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanamine?
The InChIKey is NAHVAKBRODMYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-9-2-4-10(5-3-9)12-14-11(16-15-12)8-17-7-6-13/h2-5H,6-8,13H2,1H3.
What are the key properties of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanamine?
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanamine has a molecular weight of 249.34 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanamine is sourced from PubChem (CID 43249391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).