4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide

C20H23N3OS — CID 8660392

IUPAC4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
SMILESCC(=O)c1ccc(N2CCN(C(=S)Nc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C20H23N3OS/c1-15-4-3-5-18(14-15)21-20(25)23-12-10-22(11-13-23)19-8-6-17(7-9-19)16(2)24/h3-9,14H,10-13H2,1-2H3,(H,21,25)
InChIKeyGGAAQCGLKDPCCI-UHFFFAOYSA-N
MW353.49 g/mol
LogP3.72
Rot. Bonds3

About 4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide

4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide (PubChem CID 8660392) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
PubChem CID8660392
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
SMILESCC(=O)c1ccc(N2CCN(C(=S)Nc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C20H23N3OS/c1-15-4-3-5-18(14-15)21-20(25)23-12-10-22(11-13-23)19-8-6-17(7-9-19)16(2)24/h3-9,14H,10-13H2,1-2H3,(H,21,25)
InChIKeyGGAAQCGLKDPCCI-UHFFFAOYSA-N
XLogP3.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 19654358
4-(4-chlorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 19654424
4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 2175797
N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 19655165
N-(3-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 8615611
N-(3-methylphenyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111218
N-(3-acetylphenyl)morpholine-4-carbothioamide
CID 19653714
4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17374928
4-(4-chlorophenyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 851976
N-(3-acetylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108515042
4-(4-acetylphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2210407
N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374223

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide (CID 8660392) is 4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide is CC(=O)c1ccc(N2CCN(C(=S)Nc3cccc(C)c3)CC2)cc1.
What is the InChIKey of 4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is GGAAQCGLKDPCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-15-4-3-5-18(14-15)21-20(25)23-12-10-22(11-13-23)19-8-6-17(7-9-19)16(2)24/h3-9,14H,10-13H2,1-2H3,(H,21,25).
What are the key properties of 4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide?
4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 353.49 g/mol, XLogP of 3.72, 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-(3-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8660392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).