4-(4-acetylphenyl)-N-phenylpiperazine-1-carbothioamide

C19H21N3OS — CID 785533

IUPAC4-(4-acetylphenyl)-N-phenylpiperazine-1-carbothioamide
SMILESCC(=O)c1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C19H21N3OS/c1-15(23)16-7-9-18(10-8-16)21-11-13-22(14-12-21)19(24)20-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,20,24)
InChIKeyROPISUAGAMVYQI-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.41
Rot. Bonds3

About 4-(4-acetylphenyl)-N-phenylpiperazine-1-carbothioamide

4-(4-acetylphenyl)-N-phenylpiperazine-1-carbothioamide (PubChem CID 785533) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 4-(4-acetylphenyl)-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-acetylphenyl)-N-phenylpiperazine-1-carbothioamide
PubChem CID785533
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name4-(4-acetylphenyl)-N-phenylpiperazine-1-carbothioamide
SMILESCC(=O)c1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C19H21N3OS/c1-15(23)16-7-9-18(10-8-16)21-11-13-22(14-12-21)19(24)20-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,20,24)
InChIKeyROPISUAGAMVYQI-UHFFFAOYSA-N
XLogP3.41
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.41
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-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-(4-acetylphenyl)-N-phenylpiperazine-1-carbothioamide (CID 785533) is 4-(4-acetylphenyl)-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-acetylphenyl)-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(4-acetylphenyl)-N-phenylpiperazine-1-carbothioamide is CC(=O)c1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-acetylphenyl)-N-phenylpiperazine-1-carbothioamide?
The InChIKey is ROPISUAGAMVYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-15(23)16-7-9-18(10-8-16)21-11-13-22(14-12-21)19(24)20-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,20,24).
What are the key properties of 4-(4-acetylphenyl)-N-phenylpiperazine-1-carbothioamide?
4-(4-acetylphenyl)-N-phenylpiperazine-1-carbothioamide has a molecular weight of 339.46 g/mol, XLogP of 3.41, 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-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 785533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).