4-(4-acetylphenyl)-N-(2,5-dimethylphenyl)piperazine-1-carbothioamide

C21H25N3OS — CID 2108567

IUPAC4-(4-acetylphenyl)-N-(2,5-dimethylphenyl)piperazine-1-carbothioamide
SMILESCC(=O)c1ccc(N2CCN(C(=S)Nc3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C21H25N3OS/c1-15-4-5-16(2)20(14-15)22-21(26)24-12-10-23(11-13-24)19-8-6-18(7-9-19)17(3)25/h4-9,14H,10-13H2,1-3H3,(H,22,26)
InChIKeySKYONKIESRJGFF-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.03
Rot. Bonds3

About 4-(4-acetylphenyl)-N-(2,5-dimethylphenyl)piperazine-1-carbothioamide

4-(4-acetylphenyl)-N-(2,5-dimethylphenyl)piperazine-1-carbothioamide (PubChem CID 2108567) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 4-(4-acetylphenyl)-N-(2,5-dimethylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-acetylphenyl)-N-(2,5-dimethylphenyl)piperazine-1-carbothioamide
PubChem CID2108567
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name4-(4-acetylphenyl)-N-(2,5-dimethylphenyl)piperazine-1-carbothioamide
SMILESCC(=O)c1ccc(N2CCN(C(=S)Nc3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C21H25N3OS/c1-15-4-5-16(2)20(14-15)22-21(26)24-12-10-23(11-13-24)19-8-6-18(7-9-19)17(3)25/h4-9,14H,10-13H2,1-3H3,(H,22,26)
InChIKeySKYONKIESRJGFF-UHFFFAOYSA-N
XLogP4.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.03
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-(2,5-dimethylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-acetylphenyl)-N-(2,5-dimethylphenyl)piperazine-1-carbothioamide (CID 2108567) is 4-(4-acetylphenyl)-N-(2,5-dimethylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-acetylphenyl)-N-(2,5-dimethylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-acetylphenyl)-N-(2,5-dimethylphenyl)piperazine-1-carbothioamide is CC(=O)c1ccc(N2CCN(C(=S)Nc3cc(C)ccc3C)CC2)cc1.
What is the InChIKey of 4-(4-acetylphenyl)-N-(2,5-dimethylphenyl)piperazine-1-carbothioamide?
The InChIKey is SKYONKIESRJGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-15-4-5-16(2)20(14-15)22-21(26)24-12-10-23(11-13-24)19-8-6-18(7-9-19)17(3)25/h4-9,14H,10-13H2,1-3H3,(H,22,26).
What are the key properties of 4-(4-acetylphenyl)-N-(2,5-dimethylphenyl)piperazine-1-carbothioamide?
4-(4-acetylphenyl)-N-(2,5-dimethylphenyl)piperazine-1-carbothioamide has a molecular weight of 367.52 g/mol, XLogP of 4.03, 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-(2,5-dimethylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2108567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).