3-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine

C10H17N3O3S — CID 113289869

IUPAC3-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
SMILESCC(C)CNc1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C10H17N3O3S/c1-7(2)5-11-10-12-9(13-16-10)8-3-4-17(14,15)6-8/h7-8H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyJQUMCFRMSJPVBK-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.04
Rot. Bonds4

About 3-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine

3-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine (PubChem CID 113289869) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
PubChem CID113289869
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name3-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
SMILESCC(C)CNc1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C10H17N3O3S/c1-7(2)5-11-10-12-9(13-16-10)8-3-4-17(14,15)6-8/h7-8H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyJQUMCFRMSJPVBK-UHFFFAOYSA-N
XLogP1.04
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methylpropyl)-3-(oxan-4-yl)-1,2,4-oxadiazol-5-amine
CID 65334460
(1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115337585
N-[1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 113289901
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 113289589
(1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901772
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine
CID 115337564
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 115337499
methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 115336087
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106526317
(3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
CID 164638873
3-[5-[1-(azetidin-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
CID 116682617
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115336062

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine (CID 113289869) is 3-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine is CC(C)CNc1nc(C2CCS(=O)(=O)C2)no1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine?
The InChIKey is JQUMCFRMSJPVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-7(2)5-11-10-12-9(13-16-10)8-3-4-17(14,15)6-8/h7-8H,3-6H2,1-2H3,(H,11,12,13).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine?
3-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine has a molecular weight of 259.33 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 113289869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).