3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)imidazole-2-thione

C23H25ClFN3S — CID 11339407

IUPAC3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)imidazole-2-thione
SMILESFc1ccc(Cc2cn(CCN3CCCCC3)c(=S)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H25ClFN3S/c24-19-6-10-21(11-7-19)28-22(16-18-4-8-20(25)9-5-18)17-27(23(28)29)15-14-26-12-2-1-3-13-26/h4-11,17H,1-3,12-16H2
InChIKeyDCIVVLJRCCETRQ-UHFFFAOYSA-N
MW429.99 g/mol
LogP5.88
Rot. Bonds6

About 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)imidazole-2-thione

3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)imidazole-2-thione (PubChem CID 11339407) has the molecular formula C23H25ClFN3S and a molecular weight of 429.99 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)imidazole-2-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)imidazole-2-thione
PubChem CID11339407
Molecular FormulaC23H25ClFN3S
Molecular Weight429.99 g/mol
Exact Mass429.14
IUPAC Name3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)imidazole-2-thione
SMILESFc1ccc(Cc2cn(CCN3CCCCC3)c(=S)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H25ClFN3S/c24-19-6-10-21(11-7-19)28-22(16-18-4-8-20(25)9-5-18)17-27(23(28)29)15-14-26-12-2-1-3-13-26/h4-11,17H,1-3,12-16H2
InChIKeyDCIVVLJRCCETRQ-UHFFFAOYSA-N
XLogP5.88
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.99
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Chlorophenyl)-4-(2-phenylethyl)piperazine
CID 2845469
1-(4-Chloro-phenyl)-4-(3-phenyl-propyl)-piperazine
CID 3299322
4-benzyl-N-(3-chlorophenyl)piperazine-1-carbothioamide
CID 881847
1-Benzyl-4-(4-chlorophenyl)piperazine
CID 233199
1-(4-Chlorophenyl)-4-(2-methylbenzyl)piperazine
CID 750762
1-(4-Chlorophenyl)-4-(4-fluorobenzyl)piperazine
CID 2838239
1-(3-Chlorophenyl)-4-(3-phenylpropyl)piperazine
CID 4992580
1-(4-Chlorophenyl)-4-[4-(4-fluorophenyl)butyl]piperazine
CID 57401819
1-(4-Chlorophenyl)-4-(2-fluorobenzyl)piperazine
CID 763171
1-(2-Chlorobenzyl)-4-(4-chlorophenyl)piperazine
CID 764693
N-(4-chlorophenyl)-N'-(4-fluorobenzyl)thiourea
CID 881449
1-(4-Chlorophenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 2105704

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)imidazole-2-thione?
The IUPAC name of 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)imidazole-2-thione (CID 11339407) is 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)imidazole-2-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)imidazole-2-thione?
The canonical SMILES for 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)imidazole-2-thione is Fc1ccc(Cc2cn(CCN3CCCCC3)c(=S)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)imidazole-2-thione?
The InChIKey is DCIVVLJRCCETRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3S/c24-19-6-10-21(11-7-19)28-22(16-18-4-8-20(25)9-5-18)17-27(23(28)29)15-14-26-12-2-1-3-13-26/h4-11,17H,1-3,12-16H2.
What are the key properties of 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)imidazole-2-thione?
3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)imidazole-2-thione has a molecular weight of 429.99 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)imidazole-2-thione is sourced from PubChem (CID 11339407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).