4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide

C23H26BrN5S — CID 19291667

IUPAC4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
SMILESCc1ccccc1Cn1cc(NC(=S)N2CCN(Cc3ccccc3Br)CC2)cn1
InChIInChI=1S/C23H26BrN5S/c1-18-6-2-3-7-19(18)16-29-17-21(14-25-29)26-23(30)28-12-10-27(11-13-28)15-20-8-4-5-9-22(20)24/h2-9,14,17H,10-13,15-16H2,1H3,(H,26,30)
InChIKeyFDBHZAOCXQDVLL-UHFFFAOYSA-N
MW484.47 g/mol
LogP4.52
Rot. Bonds5

About 4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide

4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (PubChem CID 19291667) has the molecular formula C23H26BrN5S and a molecular weight of 484.47 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
PubChem CID19291667
Molecular FormulaC23H26BrN5S
Molecular Weight484.47 g/mol
Exact Mass483.11
IUPAC Name4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
SMILESCc1ccccc1Cn1cc(NC(=S)N2CCN(Cc3ccccc3Br)CC2)cn1
InChIInChI=1S/C23H26BrN5S/c1-18-6-2-3-7-19(18)16-29-17-21(14-25-29)26-23(30)28-12-10-27(11-13-28)15-20-8-4-5-9-22(20)24/h2-9,14,17H,10-13,15-16H2,1H3,(H,26,30)
InChIKeyFDBHZAOCXQDVLL-UHFFFAOYSA-N
XLogP4.52
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 54.52
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-[(4-fluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289511
4-[(2,3-difluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 17024063
N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carbothioamide
CID 4863015
4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289620
4-[(2-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574537
4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574258
4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
CID 19291663
4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide
CID 19291660
4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289692
4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide
CID 19291665
4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574255
N-(1-benzylpyrazol-4-yl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19289357

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
The IUPAC name of 4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (CID 19291667) is 4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is Cc1ccccc1Cn1cc(NC(=S)N2CCN(Cc3ccccc3Br)CC2)cn1.
What is the InChIKey of 4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
The InChIKey is FDBHZAOCXQDVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5S/c1-18-6-2-3-7-19(18)16-29-17-21(14-25-29)26-23(30)28-12-10-27(11-13-28)15-20-8-4-5-9-22(20)24/h2-9,14,17H,10-13,15-16H2,1H3,(H,26,30).
What are the key properties of 4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide has a molecular weight of 484.47 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).