1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine

C11H19N3OS2 — CID 79972361

IUPAC1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1nc(C2CSCCS2)no1
InChIInChI=1S/C11H19N3OS2/c1-3-7(2)9(12)11-13-10(14-15-11)8-6-16-4-5-17-8/h7-9H,3-6,12H2,1-2H3
InChIKeyUBXPZROJRRUKOW-UHFFFAOYSA-N
MW273.43 g/mol
LogP2.64
Rot. Bonds4

About 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine

1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (PubChem CID 79972361) has the molecular formula C11H19N3OS2 and a molecular weight of 273.43 g/mol. Its IUPAC name is 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
PubChem CID79972361
Molecular FormulaC11H19N3OS2
Molecular Weight273.43 g/mol
Exact Mass273.10
IUPAC Name1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1nc(C2CSCCS2)no1
InChIInChI=1S/C11H19N3OS2/c1-3-7(2)9(12)11-13-10(14-15-11)8-6-16-4-5-17-8/h7-9H,3-6,12H2,1-2H3
InChIKeyUBXPZROJRRUKOW-UHFFFAOYSA-N
XLogP2.64
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80620091
3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 79966380
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 79971098
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79966384
2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-1-amine
CID 107473492
(1S)-1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107925138
2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073059
1-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 65393257
(1S)-1-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900158
(1S,2S)-1-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900157
(1S)-1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine
CID 104983480
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
CID 79965613

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The IUPAC name of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (CID 79972361) is 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.
What is the SMILES notation for 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The canonical SMILES for 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is CCC(C)C(N)c1nc(C2CSCCS2)no1.
What is the InChIKey of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The InChIKey is UBXPZROJRRUKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS2/c1-3-7(2)9(12)11-13-10(14-15-11)8-6-16-4-5-17-8/h7-9H,3-6,12H2,1-2H3.
What are the key properties of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine has a molecular weight of 273.43 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 79972361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).