3-[[4-(4-acetylphenyl)piperazine-1-carbothioyl]amino]propyl-dimethylazanium

C18H29N4OS+ — CID 2451088

IUPAC3-[[4-(4-acetylphenyl)piperazine-1-carbothioyl]amino]propyl-dimethylazanium
SMILESCC(=O)c1ccc(N2CCN(C(=S)NCCC[NH+](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)/p+1
InChIKeyLVYXOTFOSSEBLW-UHFFFAOYSA-O
MW349.52 g/mol
LogP0.42
Rot. Bonds6

About 3-[[4-(4-acetylphenyl)piperazine-1-carbothioyl]amino]propyl-dimethylazanium

3-[[4-(4-acetylphenyl)piperazine-1-carbothioyl]amino]propyl-dimethylazanium (PubChem CID 2451088) has the molecular formula C18H29N4OS+ and a molecular weight of 349.52 g/mol. Its IUPAC name is 3-[[4-(4-acetylphenyl)piperazine-1-carbothioyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[4-(4-acetylphenyl)piperazine-1-carbothioyl]amino]propyl-dimethylazanium
PubChem CID2451088
Molecular FormulaC18H29N4OS+
Molecular Weight349.52 g/mol
Exact Mass349.21
IUPAC Name3-[[4-(4-acetylphenyl)piperazine-1-carbothioyl]amino]propyl-dimethylazanium
SMILESCC(=O)c1ccc(N2CCN(C(=S)NCCC[NH+](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)/p+1
InChIKeyLVYXOTFOSSEBLW-UHFFFAOYSA-O
XLogP0.42
TPSA40.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 2957974
4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide
CID 8677210
4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17374928
4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8660392
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
CID 63681378
methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate
CID 134069467
1-[4-(4-acetylphenyl)piperazin-1-yl]-4-aminobutan-1-one
CID 61252118
3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium
CID 2164611
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
N-[7-[4-(4-acetylphenyl)piperazin-1-yl]heptyl]-2-propan-2-yloxyacetamide
CID 155249167
2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium
CID 2472216
dimethyl-[2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]ethyl]azanium
CID 8618751

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-acetylphenyl)piperazine-1-carbothioyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[4-(4-acetylphenyl)piperazine-1-carbothioyl]amino]propyl-dimethylazanium (CID 2451088) is 3-[[4-(4-acetylphenyl)piperazine-1-carbothioyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[4-(4-acetylphenyl)piperazine-1-carbothioyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[4-(4-acetylphenyl)piperazine-1-carbothioyl]amino]propyl-dimethylazanium is CC(=O)c1ccc(N2CCN(C(=S)NCCC[NH+](C)C)CC2)cc1.
What is the InChIKey of 3-[[4-(4-acetylphenyl)piperazine-1-carbothioyl]amino]propyl-dimethylazanium?
The InChIKey is LVYXOTFOSSEBLW-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 3-[[4-(4-acetylphenyl)piperazine-1-carbothioyl]amino]propyl-dimethylazanium?
3-[[4-(4-acetylphenyl)piperazine-1-carbothioyl]amino]propyl-dimethylazanium has a molecular weight of 349.52 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-acetylphenyl)piperazine-1-carbothioyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 2451088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).