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

C11H19N3OS2 — CID 79971098

IUPAC1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)C(N)c1nc(C2CSCCS2)no1
InChIInChI=1S/C11H19N3OS2/c1-11(2,3)8(12)10-13-9(14-15-10)7-6-16-4-5-17-7/h7-8H,4-6,12H2,1-3H3
InChIKeyJQFBZWQUALSSDN-UHFFFAOYSA-N
MW273.43 g/mol
LogP2.64
Rot. Bonds2

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

1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine (PubChem CID 79971098) 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]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
PubChem CID79971098
Molecular FormulaC11H19N3OS2
Molecular Weight273.43 g/mol
Exact Mass273.10
IUPAC Name1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)C(N)c1nc(C2CSCCS2)no1
InChIInChI=1S/C11H19N3OS2/c1-11(2,3)8(12)10-13-9(14-15-10)7-6-16-4-5-17-7/h7-8H,4-6,12H2,1-3H3
InChIKeyJQFBZWQUALSSDN-UHFFFAOYSA-N
XLogP2.64
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
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-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-1-amine
CID 107473492
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
CID 79965613
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 79972361
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 115385296
3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 79966380
(1S)-1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine
CID 104983480
(1S)-1-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-2,2-dimethylpropan-1-amine
CID 93357432
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79966384
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 79972377
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 79966285
3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine
CID 79970758
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
CID 79966094

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
The IUPAC name of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine (CID 79971098) is 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine is CC(C)(C)C(N)c1nc(C2CSCCS2)no1.
What is the InChIKey of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
The InChIKey is JQFBZWQUALSSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS2/c1-11(2,3)8(12)10-13-9(14-15-10)7-6-16-4-5-17-7/h7-8H,4-6,12H2,1-3H3.
What are the key properties of 1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine has a molecular weight of 273.43 g/mol, XLogP of 2.64, 2 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]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 79971098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).