3-(4-ethylpiperazin-1-yl)-3-oxopropanethioamide

C9H17N3OS — CID 28942521

IUPAC3-(4-ethylpiperazin-1-yl)-3-oxopropanethioamide
SMILESCCN1CCN(C(=O)CC(N)=S)CC1
InChIInChI=1S/C9H17N3OS/c1-2-11-3-5-12(6-4-11)9(13)7-8(10)14/h2-7H2,1H3,(H2,10,14)
InChIKeyCYNCYURXWFZHAQ-UHFFFAOYSA-N
MW215.32 g/mol
LogP-0.17
Rot. Bonds3

About 3-(4-ethylpiperazin-1-yl)-3-oxopropanethioamide

3-(4-ethylpiperazin-1-yl)-3-oxopropanethioamide (PubChem CID 28942521) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-3-oxopropanethioamide.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-3-oxopropanethioamide
PubChem CID28942521
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name3-(4-ethylpiperazin-1-yl)-3-oxopropanethioamide
SMILESCCN1CCN(C(=O)CC(N)=S)CC1
InChIInChI=1S/C9H17N3OS/c1-2-11-3-5-12(6-4-11)9(13)7-8(10)14/h2-7H2,1H3,(H2,10,14)
InChIKeyCYNCYURXWFZHAQ-UHFFFAOYSA-N
XLogP-0.17
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 5-0.17
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-(4-ethylpiperazin-1-yl)-3-oxopropanethioamide?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-3-oxopropanethioamide (CID 28942521) is 3-(4-ethylpiperazin-1-yl)-3-oxopropanethioamide.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-3-oxopropanethioamide?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-3-oxopropanethioamide is CCN1CCN(C(=O)CC(N)=S)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-3-oxopropanethioamide?
The InChIKey is CYNCYURXWFZHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-2-11-3-5-12(6-4-11)9(13)7-8(10)14/h2-7H2,1H3,(H2,10,14).
What are the key properties of 3-(4-ethylpiperazin-1-yl)-3-oxopropanethioamide?
3-(4-ethylpiperazin-1-yl)-3-oxopropanethioamide has a molecular weight of 215.32 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-3-oxopropanethioamide is sourced from PubChem (CID 28942521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).