4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide

C15H21N3O2S — CID 43290386

IUPAC4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide
SMILESCC(=O)N1CCN(CCOc2ccc(C(N)=S)cc2)CC1
InChIInChI=1S/C15H21N3O2S/c1-12(19)18-8-6-17(7-9-18)10-11-20-14-4-2-13(3-5-14)15(16)21/h2-5H,6-11H2,1H3,(H2,16,21)
InChIKeyYNLXFPXFGZPDON-UHFFFAOYSA-N
MW307.42 g/mol
LogP0.86
Rot. Bonds5

About 4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide

4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide (PubChem CID 43290386) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide
PubChem CID43290386
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide
SMILESCC(=O)N1CCN(CCOc2ccc(C(N)=S)cc2)CC1
InChIInChI=1S/C15H21N3O2S/c1-12(19)18-8-6-17(7-9-18)10-11-20-14-4-2-13(3-5-14)15(16)21/h2-5H,6-11H2,1H3,(H2,16,21)
InChIKeyYNLXFPXFGZPDON-UHFFFAOYSA-N
XLogP0.86
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]ethanone
CID 78789869
4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide
CID 43290506
4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 61441389
4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide
CID 63003583
1-[4-[3-(4-benzoylphenoxy)propyl]piperazin-1-yl]ethanone
CID 59372963
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 62489959
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
(4-ethoxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571371
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzamide
CID 30737845
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide (CID 43290386) is 4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide is CC(=O)N1CCN(CCOc2ccc(C(N)=S)cc2)CC1.
What is the InChIKey of 4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide?
The InChIKey is YNLXFPXFGZPDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-12(19)18-8-6-17(7-9-18)10-11-20-14-4-2-13(3-5-14)15(16)21/h2-5H,6-11H2,1H3,(H2,16,21).
What are the key properties of 4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide?
4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide has a molecular weight of 307.42 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 43290386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).