N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide

C23H25ClFN5S — CID 19289633

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCc1cccc(CN2CCN(C(=S)Nc3ccn(Cc4c(F)cccc4Cl)n3)CC2)c1
InChIInChI=1S/C23H25ClFN5S/c1-17-4-2-5-18(14-17)15-28-10-12-29(13-11-28)23(31)26-22-8-9-30(27-22)16-19-20(24)6-3-7-21(19)25/h2-9,14H,10-13,15-16H2,1H3,(H,26,27,31)
InChIKeyYYAYDACDCYPRIV-UHFFFAOYSA-N
MW458.01 g/mol
LogP4.55
Rot. Bonds5

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19289633) has the molecular formula C23H25ClFN5S and a molecular weight of 458.01 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
PubChem CID19289633
Molecular FormulaC23H25ClFN5S
Molecular Weight458.01 g/mol
Exact Mass457.15
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCc1cccc(CN2CCN(C(=S)Nc3ccn(Cc4c(F)cccc4Cl)n3)CC2)c1
InChIInChI=1S/C23H25ClFN5S/c1-17-4-2-5-18(14-17)15-28-10-12-29(13-11-28)23(31)26-22-8-9-30(27-22)16-19-20(24)6-3-7-21(19)25/h2-9,14H,10-13,15-16H2,1H3,(H,26,27,31)
InChIKeyYYAYDACDCYPRIV-UHFFFAOYSA-N
XLogP4.55
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 54.55
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-benzyl-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 17024064
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide
CID 19574531
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,3-difluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574446
4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 19574321
1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194
N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289628
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 19289459
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401629
4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 19574298
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19326894
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 17374982

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide (CID 19289633) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide is Cc1cccc(CN2CCN(C(=S)Nc3ccn(Cc4c(F)cccc4Cl)n3)CC2)c1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is YYAYDACDCYPRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5S/c1-17-4-2-5-18(14-17)15-28-10-12-29(13-11-28)23(31)26-22-8-9-30(27-22)16-19-20(24)6-3-7-21(19)25/h2-9,14H,10-13,15-16H2,1H3,(H,26,27,31).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 458.01 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19289633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).