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

C9H17N3OS — CID 43249524

IUPAC2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine
SMILESCC(C)Cc1nc(CSCCN)no1
InChIInChI=1S/C9H17N3OS/c1-7(2)5-9-11-8(12-13-9)6-14-4-3-10/h7H,3-6,10H2,1-2H3
InChIKeyGIQMABSPAGOCGS-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.46
Rot. Bonds6

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

2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine (PubChem CID 43249524) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine
PubChem CID43249524
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine
SMILESCC(C)Cc1nc(CSCCN)no1
InChIInChI=1S/C9H17N3OS/c1-7(2)5-9-11-8(12-13-9)6-14-4-3-10/h7H,3-6,10H2,1-2H3
InChIKeyGIQMABSPAGOCGS-UHFFFAOYSA-N
XLogP1.46
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.46
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-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol
CID 43502586
3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butan-1-amine
CID 66229523
3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81072564
[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65138108
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propan-1-amine
CID 66220275
[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl N'-aminocarbamimidothioate
CID 77060026
2-methoxy-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103157726
4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43299191
4-methyl-3-[2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]pentan-1-amine
CID 65129679
3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525367
1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62694731
5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 65129672

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine?
The IUPAC name of 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine (CID 43249524) is 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine?
The canonical SMILES for 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine is CC(C)Cc1nc(CSCCN)no1.
What is the InChIKey of 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine?
The InChIKey is GIQMABSPAGOCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-7(2)5-9-11-8(12-13-9)6-14-4-3-10/h7H,3-6,10H2,1-2H3.
What are the key properties of 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine?
2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine has a molecular weight of 215.32 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine is sourced from PubChem (CID 43249524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).