4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide

C21H25N3O2S — CID 17374928

IUPAC4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1
InChIInChI=1S/C21H25N3O2S/c1-3-26-20-10-6-18(7-11-20)22-21(27)24-14-12-23(13-15-24)19-8-4-17(5-9-19)16(2)25/h4-11H,3,12-15H2,1-2H3,(H,22,27)
InChIKeyWCGMYZKIJYKXJF-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.81
Rot. Bonds5

About 4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide

4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide (PubChem CID 17374928) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
PubChem CID17374928
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1
InChIInChI=1S/C21H25N3O2S/c1-3-26-20-10-6-18(7-11-20)22-21(27)24-14-12-23(13-15-24)19-8-4-17(5-9-19)16(2)25/h4-11H,3,12-15H2,1-2H3,(H,22,27)
InChIKeyWCGMYZKIJYKXJF-UHFFFAOYSA-N
XLogP3.81
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.81
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-(4-acetylphenyl)piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 8591755
N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8017270
1-[4-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 25361326
4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8660392
N-(4-acetylphenyl)-N'-(4-ethoxyphenyl)oxamide
CID 108514413
N-(4-ethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17377822
4-(4-ethoxyphenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113112384
N-(4-ethoxyphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86986398
4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17171495
N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374223
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid
CID 94287158

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide (CID 17374928) is 4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide is CCOc1ccc(NC(=S)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1.
What is the InChIKey of 4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is WCGMYZKIJYKXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-3-26-20-10-6-18(7-11-20)22-21(27)24-14-12-23(13-15-24)19-8-4-17(5-9-19)16(2)25/h4-11H,3,12-15H2,1-2H3,(H,22,27).
What are the key properties of 4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide?
4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 383.52 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17374928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).