4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide

C22H23Cl2N5S — CID 19574255

IUPAC4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
SMILESS=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H23Cl2N5S/c23-19-7-6-18(21(24)12-19)15-29-16-20(13-25-29)26-22(30)28-10-8-27(9-11-28)14-17-4-2-1-3-5-17/h1-7,12-13,16H,8-11,14-15H2,(H,26,30)
InChIKeySLNGEQKQNAOCRP-UHFFFAOYSA-N
MW460.43 g/mol
LogP4.75
Rot. Bonds5

About 4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide

4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (PubChem CID 19574255) has the molecular formula C22H23Cl2N5S and a molecular weight of 460.43 g/mol. Its IUPAC name is 4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
PubChem CID19574255
Molecular FormulaC22H23Cl2N5S
Molecular Weight460.43 g/mol
Exact Mass459.11
IUPAC Name4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
SMILESS=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H23Cl2N5S/c23-19-7-6-18(21(24)12-19)15-29-16-20(13-25-29)26-22(30)28-10-8-27(9-11-28)14-17-4-2-1-3-5-17/h1-7,12-13,16H,8-11,14-15H2,(H,26,30)
InChIKeySLNGEQKQNAOCRP-UHFFFAOYSA-N
XLogP4.75
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 54.75
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

N-(1-benzylpyrazol-4-yl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19289357
4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574258
N-(3,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19289339
4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289692
1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399525
1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397386
4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289620
4-[(3,4-dichlorophenyl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574596
4-[(2-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574537
4-[(4-fluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289511
4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574387
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293329

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (CID 19574255) is 4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is S=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
The InChIKey is SLNGEQKQNAOCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5S/c23-19-7-6-18(21(24)12-19)15-29-16-20(13-25-29)26-22(30)28-10-8-27(9-11-28)14-17-4-2-1-3-5-17/h1-7,12-13,16H,8-11,14-15H2,(H,26,30).
What are the key properties of 4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide has a molecular weight of 460.43 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 19574255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).