4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide

C22H22Cl2FN5S — CID 19574298

IUPAC4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
SMILESFc1ccc(CN2CCN(C(=S)Nc3ccn(Cc4ccc(Cl)cc4)n3)CC2)c(Cl)c1
InChIInChI=1S/C22H22Cl2FN5S/c23-18-4-1-16(2-5-18)14-30-8-7-21(27-30)26-22(31)29-11-9-28(10-12-29)15-17-3-6-19(25)13-20(17)24/h1-8,13H,9-12,14-15H2,(H,26,27,31)
InChIKeyIBHARJRMZVNPFW-UHFFFAOYSA-N
MW478.42 g/mol
LogP4.89
Rot. Bonds5

About 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide

4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide (PubChem CID 19574298) has the molecular formula C22H22Cl2FN5S and a molecular weight of 478.42 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
PubChem CID19574298
Molecular FormulaC22H22Cl2FN5S
Molecular Weight478.42 g/mol
Exact Mass477.10
IUPAC Name4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
SMILESFc1ccc(CN2CCN(C(=S)Nc3ccn(Cc4ccc(Cl)cc4)n3)CC2)c(Cl)c1
InChIInChI=1S/C22H22Cl2FN5S/c23-18-4-1-16(2-5-18)14-30-8-7-21(27-30)26-22(31)29-11-9-28(10-12-29)15-17-3-6-19(25)13-20(17)24/h1-8,13H,9-12,14-15H2,(H,26,27,31)
InChIKeyIBHARJRMZVNPFW-UHFFFAOYSA-N
XLogP4.89
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 19574321
4-[(2,4-dichlorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 19289331
N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574283
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide
CID 19574531
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3-difluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574446
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397360
4-benzyl-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 17024064
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
CID 19401283
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289633
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401326
4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carbothioamide
CID 19574293
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291760

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide (CID 19574298) is 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide is Fc1ccc(CN2CCN(C(=S)Nc3ccn(Cc4ccc(Cl)cc4)n3)CC2)c(Cl)c1.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide?
The InChIKey is IBHARJRMZVNPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN5S/c23-18-4-1-16(2-5-18)14-30-8-7-21(27-30)26-22(31)29-11-9-28(10-12-29)15-17-3-6-19(25)13-20(17)24/h1-8,13H,9-12,14-15H2,(H,26,27,31).
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide?
4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide has a molecular weight of 478.42 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 19574298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).