3-oxo-3-(4-propylpiperazin-1-yl)propanethioamide

C10H19N3OS — CID 28942520

IUPAC3-oxo-3-(4-propylpiperazin-1-yl)propanethioamide
SMILESCCCN1CCN(C(=O)CC(N)=S)CC1
InChIInChI=1S/C10H19N3OS/c1-2-3-12-4-6-13(7-5-12)10(14)8-9(11)15/h2-8H2,1H3,(H2,11,15)
InChIKeyPQJMNAQEDBRDRT-UHFFFAOYSA-N
MW229.35 g/mol
LogP0.22
Rot. Bonds4

About 3-oxo-3-(4-propylpiperazin-1-yl)propanethioamide

3-oxo-3-(4-propylpiperazin-1-yl)propanethioamide (PubChem CID 28942520) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is 3-oxo-3-(4-propylpiperazin-1-yl)propanethioamide.

Molecular Properties

Compound Name3-oxo-3-(4-propylpiperazin-1-yl)propanethioamide
PubChem CID28942520
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC Name3-oxo-3-(4-propylpiperazin-1-yl)propanethioamide
SMILESCCCN1CCN(C(=O)CC(N)=S)CC1
InChIInChI=1S/C10H19N3OS/c1-2-3-12-4-6-13(7-5-12)10(14)8-9(11)15/h2-8H2,1H3,(H2,11,15)
InChIKeyPQJMNAQEDBRDRT-UHFFFAOYSA-N
XLogP0.22
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-oxo-3-(4-propylpiperazin-1-yl)propanethioamide?
The IUPAC name of 3-oxo-3-(4-propylpiperazin-1-yl)propanethioamide (CID 28942520) is 3-oxo-3-(4-propylpiperazin-1-yl)propanethioamide.
What is the SMILES notation for 3-oxo-3-(4-propylpiperazin-1-yl)propanethioamide?
The canonical SMILES for 3-oxo-3-(4-propylpiperazin-1-yl)propanethioamide is CCCN1CCN(C(=O)CC(N)=S)CC1.
What is the InChIKey of 3-oxo-3-(4-propylpiperazin-1-yl)propanethioamide?
The InChIKey is PQJMNAQEDBRDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-2-3-12-4-6-13(7-5-12)10(14)8-9(11)15/h2-8H2,1H3,(H2,11,15).
What are the key properties of 3-oxo-3-(4-propylpiperazin-1-yl)propanethioamide?
3-oxo-3-(4-propylpiperazin-1-yl)propanethioamide has a molecular weight of 229.35 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(4-propylpiperazin-1-yl)propanethioamide is sourced from PubChem (CID 28942520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).