4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide

C24H29N5S — CID 19289620

IUPAC4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
SMILESCc1cccc(CN2CCN(C(=S)Nc3cnn(Cc4ccccc4C)c3)CC2)c1
InChIInChI=1S/C24H29N5S/c1-19-6-5-8-21(14-19)16-27-10-12-28(13-11-27)24(30)26-23-15-25-29(18-23)17-22-9-4-3-7-20(22)2/h3-9,14-15,18H,10-13,16-17H2,1-2H3,(H,26,30)
InChIKeyYMRPQULQAUPZLJ-UHFFFAOYSA-N
MW419.60 g/mol
LogP4.06
Rot. Bonds5

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

4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (PubChem CID 19289620) has the molecular formula C24H29N5S and a molecular weight of 419.60 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
PubChem CID19289620
Molecular FormulaC24H29N5S
Molecular Weight419.60 g/mol
Exact Mass419.21
IUPAC Name4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
SMILESCc1cccc(CN2CCN(C(=S)Nc3cnn(Cc4ccccc4C)c3)CC2)c1
InChIInChI=1S/C24H29N5S/c1-19-6-5-8-21(14-19)16-27-10-12-28(13-11-27)24(30)26-23-15-25-29(18-23)17-22-9-4-3-7-20(22)2/h3-9,14-15,18H,10-13,16-17H2,1-2H3,(H,26,30)
InChIKeyYMRPQULQAUPZLJ-UHFFFAOYSA-N
XLogP4.06
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 54.06
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-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291667
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-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574258
4-[(3,4-dichlorophenyl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574596
4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574255
4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574387
N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289602
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293329
N-(1-benzylpyrazol-4-yl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19289357
4-[(2-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574537

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
The IUPAC name of 4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (CID 19289620) is 4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is Cc1cccc(CN2CCN(C(=S)Nc3cnn(Cc4ccccc4C)c3)CC2)c1.
What is the InChIKey of 4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
The InChIKey is YMRPQULQAUPZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5S/c1-19-6-5-8-21(14-19)16-27-10-12-28(13-11-27)24(30)26-23-15-25-29(18-23)17-22-9-4-3-7-20(22)2/h3-9,14-15,18H,10-13,16-17H2,1-2H3,(H,26,30).
What are the key properties of 4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?
4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide has a molecular weight of 419.60 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 19289620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).