3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]thiomorpholine

C13H27N3S — CID 66420738

IUPAC3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]thiomorpholine
SMILESCC(C)N1CCN(CCC2CSCCN2)CC1
InChIInChI=1S/C13H27N3S/c1-12(2)16-8-6-15(7-9-16)5-3-13-11-17-10-4-14-13/h12-14H,3-11H2,1-2H3
InChIKeyOMYPYVOCFOBOBN-UHFFFAOYSA-N
MW257.45 g/mol
LogP1.11
Rot. Bonds4

About 3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]thiomorpholine

3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]thiomorpholine (PubChem CID 66420738) has the molecular formula C13H27N3S and a molecular weight of 257.45 g/mol. Its IUPAC name is 3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]thiomorpholine.

Molecular Properties

Compound Name3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]thiomorpholine
PubChem CID66420738
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC Name3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]thiomorpholine
SMILESCC(C)N1CCN(CCC2CSCCN2)CC1
InChIInChI=1S/C13H27N3S/c1-12(2)16-8-6-15(7-9-16)5-3-13-11-17-10-4-14-13/h12-14H,3-11H2,1-2H3
InChIKeyOMYPYVOCFOBOBN-UHFFFAOYSA-N
XLogP1.11
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.45
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]thiomorpholine?
The IUPAC name of 3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]thiomorpholine (CID 66420738) is 3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]thiomorpholine.
What is the SMILES notation for 3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]thiomorpholine?
The canonical SMILES for 3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]thiomorpholine is CC(C)N1CCN(CCC2CSCCN2)CC1.
What is the InChIKey of 3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]thiomorpholine?
The InChIKey is OMYPYVOCFOBOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c1-12(2)16-8-6-15(7-9-16)5-3-13-11-17-10-4-14-13/h12-14H,3-11H2,1-2H3.
What are the key properties of 3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]thiomorpholine?
3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]thiomorpholine has a molecular weight of 257.45 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]thiomorpholine is sourced from PubChem (CID 66420738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).