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

C9H11N3OS2 — CID 43249554

IUPAC2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine
SMILESNCCSCc1nc(-c2ccsc2)no1
InChIInChI=1S/C9H11N3OS2/c10-2-4-15-6-8-11-9(12-13-8)7-1-3-14-5-7/h1,3,5H,2,4,6,10H2
InChIKeyNLMBKBMZIAJHLU-UHFFFAOYSA-N
MW241.34 g/mol
LogP1.99
Rot. Bonds5

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

2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine (PubChem CID 43249554) has the molecular formula C9H11N3OS2 and a molecular weight of 241.34 g/mol. Its IUPAC name is 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine
PubChem CID43249554
Molecular FormulaC9H11N3OS2
Molecular Weight241.34 g/mol
Exact Mass241.03
IUPAC Name2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine
SMILESNCCSCc1nc(-c2ccsc2)no1
InChIInChI=1S/C9H11N3OS2/c10-2-4-15-6-8-11-9(12-13-8)7-1-3-14-5-7/h1,3,5H,2,4,6,10H2
InChIKeyNLMBKBMZIAJHLU-UHFFFAOYSA-N
XLogP1.99
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanamine
CID 43249391
3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine
CID 66229781
5-(2-chloroethyl)-3-thiophen-3-yl-1,2,4-oxadiazole
CID 43627759
3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-ol
CID 65417069
2-(methylsulfanylmethyl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 18129305
2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 43241506
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083192
5-(quinolin-2-ylsulfanylmethyl)-3-thiophen-3-yl-1,2,4-oxadiazole
CID 26733074
4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline
CID 54908982
1-phenyl-2-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 43627790
5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 8738960
N'-(2-phenylethyl)-N'-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]ethane-1,2-diamine
CID 120871549

Frequently Asked Questions

What is the IUPAC name of 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine?
The IUPAC name of 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine (CID 43249554) is 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine?
The canonical SMILES for 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine is NCCSCc1nc(-c2ccsc2)no1.
What is the InChIKey of 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine?
The InChIKey is NLMBKBMZIAJHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS2/c10-2-4-15-6-8-11-9(12-13-8)7-1-3-14-5-7/h1,3,5H,2,4,6,10H2.
What are the key properties of 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine?
2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine has a molecular weight of 241.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine is sourced from PubChem (CID 43249554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).