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

C11H21N3OS — CID 66229523

IUPAC3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butan-1-amine
SMILESCC(C)Cc1nc(CSC(C)CCN)no1
InChIInChI=1S/C11H21N3OS/c1-8(2)6-11-13-10(14-15-11)7-16-9(3)4-5-12/h8-9H,4-7,12H2,1-3H3
InChIKeyPEDWNIQDJCAUGG-UHFFFAOYSA-N
MW243.38 g/mol
LogP2.24
Rot. Bonds7

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

3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butan-1-amine (PubChem CID 66229523) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butan-1-amine
PubChem CID66229523
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butan-1-amine
SMILESCC(C)Cc1nc(CSC(C)CCN)no1
InChIInChI=1S/C11H21N3OS/c1-8(2)6-11-13-10(14-15-11)7-16-9(3)4-5-12/h8-9H,4-7,12H2,1-3H3
InChIKeyPEDWNIQDJCAUGG-UHFFFAOYSA-N
XLogP2.24
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine
CID 43249524
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 65141155
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butan-1-ol
CID 65419245
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65141559
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine
CID 66230933
4-methyl-3-[2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]pentan-1-amine
CID 65134138
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 65141561
6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 65137052
2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol
CID 43502586
2-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072858
[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl N'-aminocarbamimidothioate
CID 77060026
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine
CID 65140997

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butan-1-amine?
The IUPAC name of 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butan-1-amine (CID 66229523) is 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butan-1-amine is CC(C)Cc1nc(CSC(C)CCN)no1.
What is the InChIKey of 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butan-1-amine?
The InChIKey is PEDWNIQDJCAUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-8(2)6-11-13-10(14-15-11)7-16-9(3)4-5-12/h8-9H,4-7,12H2,1-3H3.
What are the key properties of 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butan-1-amine?
3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butan-1-amine has a molecular weight of 243.38 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butan-1-amine is sourced from PubChem (CID 66229523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).