N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide

C22H22Cl2FN5S — CID 19574531

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide
SMILESFc1cccc(Cl)c1Cn1ccc(NC(=S)N2CCN(Cc3ccccc3Cl)CC2)n1
InChIInChI=1S/C22H22Cl2FN5S/c23-18-5-2-1-4-16(18)14-28-10-12-29(13-11-28)22(31)26-21-8-9-30(27-21)15-17-19(24)6-3-7-20(17)25/h1-9H,10-15H2,(H,26,27,31)
InChIKeyAYENCIYXTLOQTO-UHFFFAOYSA-N
MW478.42 g/mol
LogP4.89
Rot. Bonds5

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19574531) has the molecular formula C22H22Cl2FN5S and a molecular weight of 478.42 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide
PubChem CID19574531
Molecular FormulaC22H22Cl2FN5S
Molecular Weight478.42 g/mol
Exact Mass477.10
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide
SMILESFc1cccc(Cl)c1Cn1ccc(NC(=S)N2CCN(Cc3ccccc3Cl)CC2)n1
InChIInChI=1S/C22H22Cl2FN5S/c23-18-5-2-1-4-16(18)14-28-10-12-29(13-11-28)22(31)26-21-8-9-30(27-21)15-17-19(24)6-3-7-20(17)25/h1-9H,10-15H2,(H,26,27,31)
InChIKeyAYENCIYXTLOQTO-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'}

Analyze N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzyl-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 17024064
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3-difluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574446
4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 19574321
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289633
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291760
1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194
4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 19574298
4-[(2,4-dichlorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 19289331
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401629
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide
CID 19574306
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea
CID 17300752

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide (CID 19574531) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide is Fc1cccc(Cl)c1Cn1ccc(NC(=S)N2CCN(Cc3ccccc3Cl)CC2)n1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is AYENCIYXTLOQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN5S/c23-18-5-2-1-4-16(18)14-28-10-12-29(13-11-28)22(31)26-21-8-9-30(27-21)15-17-19(24)6-3-7-20(17)25/h1-9H,10-15H2,(H,26,27,31).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenyl)methyl]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 N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19574531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).