N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

C11H19N3OS2 — CID 103344337

IUPACN-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCNCc1nc(C2CSC(C)C(C)S2)no1
InChIInChI=1S/C11H19N3OS2/c1-4-12-5-10-13-11(14-15-10)9-6-16-7(2)8(3)17-9/h7-9,12H,4-6H2,1-3H3
InChIKeyIXNAAUSNBGSVNX-UHFFFAOYSA-N
MW273.43 g/mol
LogP2.48
Rot. Bonds4

About N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 103344337) has the molecular formula C11H19N3OS2 and a molecular weight of 273.43 g/mol. Its IUPAC name is N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID103344337
Molecular FormulaC11H19N3OS2
Molecular Weight273.43 g/mol
Exact Mass273.10
IUPAC NameN-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCNCc1nc(C2CSC(C)C(C)S2)no1
InChIInChI=1S/C11H19N3OS2/c1-4-12-5-10-13-11(14-15-10)9-6-16-7(2)8(3)17-9/h7-9,12H,4-6H2,1-3H3
InChIKeyIXNAAUSNBGSVNX-UHFFFAOYSA-N
XLogP2.48
TPSA50.95 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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 103344337) is N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is CCNCc1nc(C2CSC(C)C(C)S2)no1.
What is the InChIKey of N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is IXNAAUSNBGSVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS2/c1-4-12-5-10-13-11(14-15-10)9-6-16-7(2)8(3)17-9/h7-9,12H,4-6H2,1-3H3.
What are the key properties of N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 273.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 103344337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).