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

C9H19N3OS — CID 39160751

IUPAC3-[4-(2-hydroxyethyl)piperazin-1-yl]propanethioamide
SMILESNC(=S)CCN1CCN(CCO)CC1
InChIInChI=1S/C9H19N3OS/c10-9(14)1-2-11-3-5-12(6-4-11)7-8-13/h13H,1-8H2,(H2,10,14)
InChIKeyJOZAAIKLFFZLHR-UHFFFAOYSA-N
MW217.34 g/mol
LogP-0.73
Rot. Bonds5

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

3-[4-(2-hydroxyethyl)piperazin-1-yl]propanethioamide (PubChem CID 39160751) has the molecular formula C9H19N3OS and a molecular weight of 217.34 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazin-1-yl]propanethioamide
PubChem CID39160751
Molecular FormulaC9H19N3OS
Molecular Weight217.34 g/mol
Exact Mass217.12
IUPAC Name3-[4-(2-hydroxyethyl)piperazin-1-yl]propanethioamide
SMILESNC(=S)CCN1CCN(CCO)CC1
InChIInChI=1S/C9H19N3OS/c10-9(14)1-2-11-3-5-12(6-4-11)7-8-13/h13H,1-8H2,(H2,10,14)
InChIKeyJOZAAIKLFFZLHR-UHFFFAOYSA-N
XLogP-0.73
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 5-0.73
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]propanethioamide?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]propanethioamide (CID 39160751) is 3-[4-(2-hydroxyethyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazin-1-yl]propanethioamide is NC(=S)CCN1CCN(CCO)CC1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazin-1-yl]propanethioamide?
The InChIKey is JOZAAIKLFFZLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3OS/c10-9(14)1-2-11-3-5-12(6-4-11)7-8-13/h13H,1-8H2,(H2,10,14).
What are the key properties of 3-[4-(2-hydroxyethyl)piperazin-1-yl]propanethioamide?
3-[4-(2-hydroxyethyl)piperazin-1-yl]propanethioamide has a molecular weight of 217.34 g/mol, XLogP of -0.73, 5 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]propanethioamide is sourced from PubChem (CID 39160751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).