3-[4-(2-hydroxyethyl)piperazin-1-yl]pentanethioamide

C11H23N3OS — CID 43592103

IUPAC3-[4-(2-hydroxyethyl)piperazin-1-yl]pentanethioamide
SMILESCCC(CC(N)=S)N1CCN(CCO)CC1
InChIInChI=1S/C11H23N3OS/c1-2-10(9-11(12)16)14-5-3-13(4-6-14)7-8-15/h10,15H,2-9H2,1H3,(H2,12,16)
InChIKeyYDWRGWGIUMJGDF-UHFFFAOYSA-N
MW245.39 g/mol
LogP0.05
Rot. Bonds6

About 3-[4-(2-hydroxyethyl)piperazin-1-yl]pentanethioamide

3-[4-(2-hydroxyethyl)piperazin-1-yl]pentanethioamide (PubChem CID 43592103) has the molecular formula C11H23N3OS and a molecular weight of 245.39 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazin-1-yl]pentanethioamide.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazin-1-yl]pentanethioamide
PubChem CID43592103
Molecular FormulaC11H23N3OS
Molecular Weight245.39 g/mol
Exact Mass245.16
IUPAC Name3-[4-(2-hydroxyethyl)piperazin-1-yl]pentanethioamide
SMILESCCC(CC(N)=S)N1CCN(CCO)CC1
InChIInChI=1S/C11H23N3OS/c1-2-10(9-11(12)16)14-5-3-13(4-6-14)7-8-15/h10,15H,2-9H2,1H3,(H2,12,16)
InChIKeyYDWRGWGIUMJGDF-UHFFFAOYSA-N
XLogP0.05
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]pentanethioamide?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]pentanethioamide (CID 43592103) is 3-[4-(2-hydroxyethyl)piperazin-1-yl]pentanethioamide.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazin-1-yl]pentanethioamide?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazin-1-yl]pentanethioamide is CCC(CC(N)=S)N1CCN(CCO)CC1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazin-1-yl]pentanethioamide?
The InChIKey is YDWRGWGIUMJGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3OS/c1-2-10(9-11(12)16)14-5-3-13(4-6-14)7-8-15/h10,15H,2-9H2,1H3,(H2,12,16).
What are the key properties of 3-[4-(2-hydroxyethyl)piperazin-1-yl]pentanethioamide?
3-[4-(2-hydroxyethyl)piperazin-1-yl]pentanethioamide has a molecular weight of 245.39 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)piperazin-1-yl]pentanethioamide is sourced from PubChem (CID 43592103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).