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

C23H27N5S — CID 19574258

IUPAC4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
SMILESCc1ccc(Cn2cc(NC(=S)N3CCN(Cc4ccccc4)CC3)cn2)cc1
InChIInChI=1S/C23H27N5S/c1-19-7-9-21(10-8-19)17-28-18-22(15-24-28)25-23(29)27-13-11-26(12-14-27)16-20-5-3-2-4-6-20/h2-10,15,18H,11-14,16-17H2,1H3,(H,25,29)
InChIKeyPYBLBDPGWJVXNY-UHFFFAOYSA-N
MW405.57 g/mol
LogP3.75
Rot. Bonds5

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

4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (PubChem CID 19574258) has the molecular formula C23H27N5S and a molecular weight of 405.57 g/mol. Its IUPAC name is 4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
PubChem CID19574258
Molecular FormulaC23H27N5S
Molecular Weight405.57 g/mol
Exact Mass405.20
IUPAC Name4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
SMILESCc1ccc(Cn2cc(NC(=S)N3CCN(Cc4ccccc4)CC3)cn2)cc1
InChIInChI=1S/C23H27N5S/c1-19-7-9-21(10-8-19)17-28-18-22(15-24-28)25-23(29)27-13-11-26(12-14-27)16-20-5-3-2-4-6-20/h2-10,15,18H,11-14,16-17H2,1H3,(H,25,29)
InChIKeyPYBLBDPGWJVXNY-UHFFFAOYSA-N
XLogP3.75
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 53.75
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

4-[(3,4-dichlorophenyl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574596
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291621
4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291753
N-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291627
N-(1-benzylpyrazol-4-yl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19289357
4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289620
4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574255
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-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293480
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291631
N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291500

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (CID 19574258) is 4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is Cc1ccc(Cn2cc(NC(=S)N3CCN(Cc4ccccc4)CC3)cn2)cc1.
What is the InChIKey of 4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
The InChIKey is PYBLBDPGWJVXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5S/c1-19-7-9-21(10-8-19)17-28-18-22(15-24-28)25-23(29)27-13-11-26(12-14-27)16-20-5-3-2-4-6-20/h2-10,15,18H,11-14,16-17H2,1H3,(H,25,29).
What are the key properties of 4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide has a molecular weight of 405.57 g/mol, XLogP of 3.75, 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-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 19574258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).