4-(4-acetylphenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide

C18H28N4OS — CID 2451089

IUPAC4-(4-acetylphenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide
SMILESCC(=O)c1ccc(N2CCN(C(=S)NCCCN(C)C)CC2)cc1
InChIInChI=1S/C18H28N4OS/c1-15(23)16-5-7-17(8-6-16)21-11-13-22(14-12-21)18(24)19-9-4-10-20(2)3/h5-8H,4,9-14H2,1-3H3,(H,19,24)
InChIKeyLVYXOTFOSSEBLW-UHFFFAOYSA-N
MW348.52 g/mol
LogP1.84
Rot. Bonds6

About 4-(4-acetylphenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide

4-(4-acetylphenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide (PubChem CID 2451089) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is 4-(4-acetylphenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-acetylphenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide
PubChem CID2451089
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name4-(4-acetylphenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide
SMILESCC(=O)c1ccc(N2CCN(C(=S)NCCCN(C)C)CC2)cc1
InChIInChI=1S/C18H28N4OS/c1-15(23)16-5-7-17(8-6-16)21-11-13-22(14-12-21)18(24)19-9-4-10-20(2)3/h5-8H,4,9-14H2,1-3H3,(H,19,24)
InChIKeyLVYXOTFOSSEBLW-UHFFFAOYSA-N
XLogP1.84
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methyl-1-piperazinyl)acetophenone
CID 33551
Piperazin-4-ylacetophenone
CID 97269
4-(4-acetylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 2211455
4-(4-acetylphenyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 16012840
N-[(4-phenylpiperazin-1-yl)carbonothioyl]benzamide
CID 886842
1-[4-(4-Benzylpiperazin-1-yl)phenyl]ethanone
CID 757808
4-(4-acetylphenyl)-N-(4-isopropylphenyl)piperazine-1-carboxamide
CID 16012854
(4-Acetylphenyl)thiourea
CID 2735266
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
N-(3-acetylphenyl)pyrrolidine-1-carbothioamide
CID 978150
1-(4-Acetylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 2037527
N-(4-acetylphenyl)-4-benzylpiperidine-1-carbothioamide
CID 2039782

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(4-acetylphenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide (CID 2451089) is 4-(4-acetylphenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-acetylphenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-acetylphenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide is CC(=O)c1ccc(N2CCN(C(=S)NCCCN(C)C)CC2)cc1.
What is the InChIKey of 4-(4-acetylphenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide?
The InChIKey is LVYXOTFOSSEBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-15(23)16-5-7-17(8-6-16)21-11-13-22(14-12-21)18(24)19-9-4-10-20(2)3/h5-8H,4,9-14H2,1-3H3,(H,19,24).
What are the key properties of 4-(4-acetylphenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide?
4-(4-acetylphenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide has a molecular weight of 348.52 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2451089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).