N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

C12H15N3OS — CID 106847348

IUPACN-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCNCc1nc(-c2ccc(SC)cc2)no1
InChIInChI=1S/C12H15N3OS/c1-3-13-8-11-14-12(15-16-11)9-4-6-10(17-2)7-5-9/h4-7,13H,3,8H2,1-2H3
InChIKeyCPDYKZWDWYLHBB-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.57
Rot. Bonds5

About N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 106847348) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID106847348
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC NameN-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCNCc1nc(-c2ccc(SC)cc2)no1
InChIInChI=1S/C12H15N3OS/c1-3-13-8-11-14-12(15-16-11)9-4-6-10(17-2)7-5-9/h4-7,13H,3,8H2,1-2H3
InChIKeyCPDYKZWDWYLHBB-UHFFFAOYSA-N
XLogP2.57
TPSA50.95 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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
CID 6460247
N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55209709
4-methylsulfanyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 78839044
4-[5-(propylaminomethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 135973748
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 60672066
N-[2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 106847387
1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropan-2-amine
CID 106850007
N-[[4,6-dimethyl-2-(4-methylsulfanylphenyl)pyrimidin-5-yl]methyl]ethanamine
CID 106849847
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106850703
N-[[5-(4-methylsulfanylphenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 79206694
N-ethyl-N'-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]oxamide
CID 47093633
5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 106847359

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 106847348) is N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is CCNCc1nc(-c2ccc(SC)cc2)no1.
What is the InChIKey of N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is CPDYKZWDWYLHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-3-13-8-11-14-12(15-16-11)9-4-6-10(17-2)7-5-9/h4-7,13H,3,8H2,1-2H3.
What are the key properties of N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 249.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 106847348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).