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

C11H15N3OS2 — CID 66229781

IUPAC3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine
SMILESCC(CCN)SCc1nc(-c2ccsc2)no1
InChIInChI=1S/C11H15N3OS2/c1-8(2-4-12)17-7-10-13-11(14-15-10)9-3-5-16-6-9/h3,5-6,8H,2,4,7,12H2,1H3
InChIKeyQEDXLCXFVZMWSX-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.77
Rot. Bonds6

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

3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine (PubChem CID 66229781) has the molecular formula C11H15N3OS2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine
PubChem CID66229781
Molecular FormulaC11H15N3OS2
Molecular Weight269.39 g/mol
Exact Mass269.07
IUPAC Name3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine
SMILESCC(CCN)SCc1nc(-c2ccsc2)no1
InChIInChI=1S/C11H15N3OS2/c1-8(2-4-12)17-7-10-13-11(14-15-10)9-3-5-16-6-9/h3,5-6,8H,2,4,7,12H2,1H3
InChIKeyQEDXLCXFVZMWSX-UHFFFAOYSA-N
XLogP2.77
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-ol
CID 65417069
2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine
CID 43249554
2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 43241506
3-amino-1-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-ol
CID 107836732
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
CID 66218111
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
CID 66217382
1-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]ethanamine
CID 112630225
5-(2-chloroethyl)-3-thiophen-3-yl-1,2,4-oxadiazole
CID 43627759
2-(methylsulfanylmethyl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 18129305
1-phenyl-2-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 43627790
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
CID 66219109
N-(3-aminobutyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 119496253

Frequently Asked Questions

What is the IUPAC name of 3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine?
The IUPAC name of 3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine (CID 66229781) is 3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine is CC(CCN)SCc1nc(-c2ccsc2)no1.
What is the InChIKey of 3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine?
The InChIKey is QEDXLCXFVZMWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS2/c1-8(2-4-12)17-7-10-13-11(14-15-10)9-3-5-16-6-9/h3,5-6,8H,2,4,7,12H2,1H3.
What are the key properties of 3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine?
3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine has a molecular weight of 269.39 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine is sourced from PubChem (CID 66229781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).