4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide

C14H19N3O3S — CID 2050365

IUPAC4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide
SMILESCOc1ccccc1OCC(=O)N1CCN(C(N)=S)CC1
InChIInChI=1S/C14H19N3O3S/c1-19-11-4-2-3-5-12(11)20-10-13(18)16-6-8-17(9-7-16)14(15)21/h2-5H,6-10H2,1H3,(H2,15,21)
InChIKeyWINNMQCVSLKBMM-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.46
Rot. Bonds4

About 4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide

4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide (PubChem CID 2050365) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide
PubChem CID2050365
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide
SMILESCOc1ccccc1OCC(=O)N1CCN(C(N)=S)CC1
InChIInChI=1S/C14H19N3O3S/c1-19-11-4-2-3-5-12(11)20-10-13(18)16-6-8-17(9-7-16)14(15)21/h2-5H,6-10H2,1H3,(H2,15,21)
InChIKeyWINNMQCVSLKBMM-UHFFFAOYSA-N
XLogP0.46
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.46
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

2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050367
2-(2-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 823385
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426
2,2,2-trifluoro-1-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108533450
2-(4-ethoxyphenoxy)-1-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108536870
2-(2-methoxyphenoxy)-1-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078931
1-[4-(2-ethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 113075819
2-(2-methoxyphenoxy)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
CID 113073699
1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 108547925
2-(2-methoxyphenoxy)-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 113074011
2-(2-methoxyphenoxy)-1-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]ethanone
CID 95973493
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 32531189

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide (CID 2050365) is 4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide is COc1ccccc1OCC(=O)N1CCN(C(N)=S)CC1.
What is the InChIKey of 4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide?
The InChIKey is WINNMQCVSLKBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-19-11-4-2-3-5-12(11)20-10-13(18)16-6-8-17(9-7-16)14(15)21/h2-5H,6-10H2,1H3,(H2,15,21).
What are the key properties of 4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide?
4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide has a molecular weight of 309.39 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2050365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).