4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide

C24H26N3OS+ — CID 7237332

IUPAC4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide
SMILESS=C(Nc1ccc(Oc2ccccc2)cc1)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C24H25N3OS/c29-24(27-17-15-26(16-18-27)19-20-7-3-1-4-8-20)25-21-11-13-23(14-12-21)28-22-9-5-2-6-10-22/h1-14H,15-19H2,(H,25,29)/p+1
InChIKeyXEHPFQGYJFBRMW-UHFFFAOYSA-O
MW404.56 g/mol
LogP3.58
Rot. Bonds5

About 4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide

4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide (PubChem CID 7237332) has the molecular formula C24H26N3OS+ and a molecular weight of 404.56 g/mol. Its IUPAC name is 4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide
PubChem CID7237332
Molecular FormulaC24H26N3OS+
Molecular Weight404.56 g/mol
Exact Mass404.18
IUPAC Name4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide
SMILESS=C(Nc1ccc(Oc2ccccc2)cc1)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C24H25N3OS/c29-24(27-17-15-26(16-18-27)19-20-7-3-1-4-8-20)25-21-11-13-23(14-12-21)28-22-9-5-2-6-10-22/h1-14H,15-19H2,(H,25,29)/p+1
InChIKeyXEHPFQGYJFBRMW-UHFFFAOYSA-O
XLogP3.58
TPSA28.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.58
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-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 8561224
4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide
CID 4846158
1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide
CID 1314895
N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 7470287
4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide
CID 46371875
4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide
CID 8696399
(4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione
CID 7446558
4-hydroxy-N-(4-phenoxyphenyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 4655625
N-(4-phenoxyphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide
CID 2502086
(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
CID 7441438
4-benzyl-N-(3,4-dichlorophenyl)piperazin-4-ium-1-carboxamide
CID 7359826

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide (CID 7237332) is 4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide is S=C(Nc1ccc(Oc2ccccc2)cc1)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide?
The InChIKey is XEHPFQGYJFBRMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25N3OS/c29-24(27-17-15-26(16-18-27)19-20-7-3-1-4-8-20)25-21-11-13-23(14-12-21)28-22-9-5-2-6-10-22/h1-14H,15-19H2,(H,25,29)/p+1.
What are the key properties of 4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide?
4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide has a molecular weight of 404.56 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 7237332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).