N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide

C25H31N5S — CID 19289419

IUPACN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCc1ccc(CN2CCN(C(=S)Nc3c(C)nn(Cc4ccccc4)c3C)CC2)cc1
InChIInChI=1S/C25H31N5S/c1-19-9-11-23(12-10-19)17-28-13-15-29(16-14-28)25(31)26-24-20(2)27-30(21(24)3)18-22-7-5-4-6-8-22/h4-12H,13-18H2,1-3H3,(H,26,31)
InChIKeyAGQFDUAQGFOHLT-UHFFFAOYSA-N
MW433.63 g/mol
LogP4.37
Rot. Bonds5

About N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19289419) has the molecular formula C25H31N5S and a molecular weight of 433.63 g/mol. Its IUPAC name is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
PubChem CID19289419
Molecular FormulaC25H31N5S
Molecular Weight433.63 g/mol
Exact Mass433.23
IUPAC NameN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCc1ccc(CN2CCN(C(=S)Nc3c(C)nn(Cc4ccccc4)c3C)CC2)cc1
InChIInChI=1S/C25H31N5S/c1-19-9-11-23(12-10-19)17-28-13-15-29(16-14-28)25(31)26-24-20(2)27-30(21(24)3)18-22-7-5-4-6-8-22/h4-12H,13-18H2,1-3H3,(H,26,31)
InChIKeyAGQFDUAQGFOHLT-UHFFFAOYSA-N
XLogP4.37
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.63
LogP ≤ 54.37
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-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289412
4-[(2-bromophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide
CID 19291696
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289742
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
CID 19291495
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293452
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574258
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 19289459
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-phenylpropanamide
CID 19337840
(1-benzyl-3,5-dimethylpyrazol-4-yl)-(4-benzylpiperazin-1-yl)methanone
CID 9041474
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 19342962
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea
CID 19342709

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide (CID 19289419) is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide is Cc1ccc(CN2CCN(C(=S)Nc3c(C)nn(Cc4ccccc4)c3C)CC2)cc1.
What is the InChIKey of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is AGQFDUAQGFOHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5S/c1-19-9-11-23(12-10-19)17-28-13-15-29(16-14-28)25(31)26-24-20(2)27-30(21(24)3)18-22-7-5-4-6-8-22/h4-12H,13-18H2,1-3H3,(H,26,31).
What are the key properties of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 433.63 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19289419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).