4-(4-acetylphenyl)-N-(2-fluorophenyl)piperazine-1-carbothioamide

C19H20FN3OS — CID 2532329

IUPAC4-(4-acetylphenyl)-N-(2-fluorophenyl)piperazine-1-carbothioamide
SMILESCC(=O)c1ccc(N2CCN(C(=S)Nc3ccccc3F)CC2)cc1
InChIInChI=1S/C19H20FN3OS/c1-14(24)15-6-8-16(9-7-15)22-10-12-23(13-11-22)19(25)21-18-5-3-2-4-17(18)20/h2-9H,10-13H2,1H3,(H,21,25)
InChIKeyOYHAWEHWSXKBAV-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.55
Rot. Bonds3

About 4-(4-acetylphenyl)-N-(2-fluorophenyl)piperazine-1-carbothioamide

4-(4-acetylphenyl)-N-(2-fluorophenyl)piperazine-1-carbothioamide (PubChem CID 2532329) has the molecular formula C19H20FN3OS and a molecular weight of 357.45 g/mol. Its IUPAC name is 4-(4-acetylphenyl)-N-(2-fluorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-acetylphenyl)-N-(2-fluorophenyl)piperazine-1-carbothioamide
PubChem CID2532329
Molecular FormulaC19H20FN3OS
Molecular Weight357.45 g/mol
Exact Mass357.13
IUPAC Name4-(4-acetylphenyl)-N-(2-fluorophenyl)piperazine-1-carbothioamide
SMILESCC(=O)c1ccc(N2CCN(C(=S)Nc3ccccc3F)CC2)cc1
InChIInChI=1S/C19H20FN3OS/c1-14(24)15-6-8-16(9-7-15)22-10-12-23(13-11-22)19(25)21-18-5-3-2-4-17(18)20/h2-9H,10-13H2,1H3,(H,21,25)
InChIKeyOYHAWEHWSXKBAV-UHFFFAOYSA-N
XLogP3.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.55
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 4-(4-acetylphenyl)-N-(2-fluorophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-acetylphenyl)-N-(2-fluorophenyl)piperazine-1-carbothioamide (CID 2532329) is 4-(4-acetylphenyl)-N-(2-fluorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-acetylphenyl)-N-(2-fluorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-acetylphenyl)-N-(2-fluorophenyl)piperazine-1-carbothioamide is CC(=O)c1ccc(N2CCN(C(=S)Nc3ccccc3F)CC2)cc1.
What is the InChIKey of 4-(4-acetylphenyl)-N-(2-fluorophenyl)piperazine-1-carbothioamide?
The InChIKey is OYHAWEHWSXKBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3OS/c1-14(24)15-6-8-16(9-7-15)22-10-12-23(13-11-22)19(25)21-18-5-3-2-4-17(18)20/h2-9H,10-13H2,1H3,(H,21,25).
What are the key properties of 4-(4-acetylphenyl)-N-(2-fluorophenyl)piperazine-1-carbothioamide?
4-(4-acetylphenyl)-N-(2-fluorophenyl)piperazine-1-carbothioamide has a molecular weight of 357.45 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)-N-(2-fluorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2532329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).