3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazole-2-thione

C23H26ClFN4S — CID 11328258

IUPAC3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazole-2-thione
SMILESCN1CCN(CCn2cc(Cc3ccc(F)cc3)n(-c3ccc(Cl)cc3)c2=S)CC1
InChIInChI=1S/C23H26ClFN4S/c1-26-10-12-27(13-11-26)14-15-28-17-22(16-18-2-6-20(25)7-3-18)29(23(28)30)21-8-4-19(24)5-9-21/h2-9,17H,10-16H2,1H3
InChIKeyUGPWQHQLOFKERA-UHFFFAOYSA-N
MW445.01 g/mol
LogP4.64
Rot. Bonds6

About 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazole-2-thione

3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazole-2-thione (PubChem CID 11328258) has the molecular formula C23H26ClFN4S and a molecular weight of 445.01 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazole-2-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazole-2-thione
PubChem CID11328258
Molecular FormulaC23H26ClFN4S
Molecular Weight445.01 g/mol
Exact Mass444.16
IUPAC Name3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazole-2-thione
SMILESCN1CCN(CCn2cc(Cc3ccc(F)cc3)n(-c3ccc(Cl)cc3)c2=S)CC1
InChIInChI=1S/C23H26ClFN4S/c1-26-10-12-27(13-11-26)14-15-28-17-22(16-18-2-6-20(25)7-3-18)29(23(28)30)21-8-4-19(24)5-9-21/h2-9,17H,10-16H2,1H3
InChIKeyUGPWQHQLOFKERA-UHFFFAOYSA-N
XLogP4.64
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.01
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Chloro-phenyl)-4-(3-phenyl-propyl)-piperazine
CID 3299322
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1-Benzyl-4-(4-chlorophenyl)piperazine
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1-(4-Chlorophenyl)-4-(2-methylbenzyl)piperazine
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1-(4-Chlorophenyl)-4-(4-fluorobenzyl)piperazine
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1-(4-Chlorophenyl)-4-[4-(4-fluorophenyl)butyl]piperazine
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1-(4-Chlorophenyl)-4-(2-fluorobenzyl)piperazine
CID 763171
[4-(3-Chlorophenyl)piperazinyl][benzylamino]methane-1-thione
CID 2401224
1-(1-Benzyl-4-piperidyl)-3-(4-chlorophenyl)thiourea
CID 2402280
1-(4-Chlorophenyl)-4-(2-phenylethyl)piperazine
CID 2845455
1-(4-chlorophenyl)-4-[[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]methyl]piperazine;hydrobromide
CID 49860030
N'-[3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 156020448

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazole-2-thione?
The IUPAC name of 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazole-2-thione (CID 11328258) is 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazole-2-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazole-2-thione?
The canonical SMILES for 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazole-2-thione is CN1CCN(CCn2cc(Cc3ccc(F)cc3)n(-c3ccc(Cl)cc3)c2=S)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazole-2-thione?
The InChIKey is UGPWQHQLOFKERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4S/c1-26-10-12-27(13-11-26)14-15-28-17-22(16-18-2-6-20(25)7-3-18)29(23(28)30)21-8-4-19(24)5-9-21/h2-9,17H,10-16H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazole-2-thione?
3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazole-2-thione has a molecular weight of 445.01 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazole-2-thione is sourced from PubChem (CID 11328258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).