N-(4-acetylphenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide

C18H21N4OS+ — CID 6926237

IUPACN-(4-acetylphenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
SMILESCC(=O)c1ccc(NC(=S)N2CCN(c3cccc[nH+]3)CC2)cc1
InChIInChI=1S/C18H20N4OS/c1-14(23)15-5-7-16(8-6-15)20-18(24)22-12-10-21(11-13-22)17-4-2-3-9-19-17/h2-9H,10-13H2,1H3,(H,20,24)/p+1
InChIKeyZOEMIIMJFCBYJA-UHFFFAOYSA-O
MW341.46 g/mol
LogP2.22
Rot. Bonds3

About N-(4-acetylphenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide

N-(4-acetylphenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide (PubChem CID 6926237) has the molecular formula C18H21N4OS+ and a molecular weight of 341.46 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
PubChem CID6926237
Molecular FormulaC18H21N4OS+
Molecular Weight341.46 g/mol
Exact Mass341.14
IUPAC NameN-(4-acetylphenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
SMILESCC(=O)c1ccc(NC(=S)N2CCN(c3cccc[nH+]3)CC2)cc1
InChIInChI=1S/C18H20N4OS/c1-14(23)15-5-7-16(8-6-15)20-18(24)22-12-10-21(11-13-22)17-4-2-3-9-19-17/h2-9H,10-13H2,1H3,(H,20,24)/p+1
InChIKeyZOEMIIMJFCBYJA-UHFFFAOYSA-O
XLogP2.22
TPSA49.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.22
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-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374223
N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 17297988
N-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
CID 7028381
4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17374928
N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 19629994
N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 19654358
4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8660392
dimethyl-[2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]ethyl]azanium
CID 8618751
2,2-dimethyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
CID 7462149
ethyl 2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2208129
(3R)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7341701
(3S)-3-methyl-N-(4-methylphenyl)-5-oxo-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7341703

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(4-acetylphenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide (CID 6926237) is N-(4-acetylphenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4-acetylphenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide is CC(=O)c1ccc(NC(=S)N2CCN(c3cccc[nH+]3)CC2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide?
The InChIKey is ZOEMIIMJFCBYJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N4OS/c1-14(23)15-5-7-16(8-6-15)20-18(24)22-12-10-21(11-13-22)17-4-2-3-9-19-17/h2-9H,10-13H2,1H3,(H,20,24)/p+1.
What are the key properties of N-(4-acetylphenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide?
N-(4-acetylphenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide has a molecular weight of 341.46 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 6926237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).