N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide

C20H23FN3OS+ — CID 7470287

IUPACN-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide
SMILESCC(=O)c1ccc(NC(=S)N2CC[NH+](Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H22FN3OS/c1-15(25)17-4-8-19(9-5-17)22-20(26)24-12-10-23(11-13-24)14-16-2-6-18(21)7-3-16/h2-9H,10-14H2,1H3,(H,22,26)/p+1
InChIKeySKYXEAMWGMDEAK-UHFFFAOYSA-O
MW372.49 g/mol
LogP2.13
Rot. Bonds4

About N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide

N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide (PubChem CID 7470287) has the molecular formula C20H23FN3OS+ and a molecular weight of 372.49 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide
PubChem CID7470287
Molecular FormulaC20H23FN3OS+
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC NameN-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide
SMILESCC(=O)c1ccc(NC(=S)N2CC[NH+](Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H22FN3OS/c1-15(25)17-4-8-19(9-5-17)22-20(26)24-12-10-23(11-13-24)14-16-2-6-18(21)7-3-16/h2-9H,10-14H2,1H3,(H,22,26)/p+1
InChIKeySKYXEAMWGMDEAK-UHFFFAOYSA-O
XLogP2.13
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide
CID 3585498
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide
CID 7176671
4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide
CID 7237332
N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9214651
N-(4-acetylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 17297988
(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3684044
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211
4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide
CID 6964019
N-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide
CID 2712621
N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 8561224
4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide
CID 8696399
(2-fluorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744214

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide (CID 7470287) is N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide is CC(=O)c1ccc(NC(=S)N2CC[NH+](Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide?
The InChIKey is SKYXEAMWGMDEAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22FN3OS/c1-15(25)17-4-8-19(9-5-17)22-20(26)24-12-10-23(11-13-24)14-16-2-6-18(21)7-3-16/h2-9H,10-14H2,1H3,(H,22,26)/p+1.
What are the key properties of N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide?
N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide has a molecular weight of 372.49 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 7470287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).