4-(2,5-dimethylphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide

C20H22F3N3OS — CID 17171499

IUPAC4-(2,5-dimethylphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
SMILESCc1ccc(C)c(N2CCN(C(=S)Nc3cccc(OC(F)(F)F)c3)CC2)c1
InChIInChI=1S/C20H22F3N3OS/c1-14-6-7-15(2)18(12-14)25-8-10-26(11-9-25)19(28)24-16-4-3-5-17(13-16)27-20(21,22)23/h3-7,12-13H,8-11H2,1-2H3,(H,24,28)
InChIKeyYHCPMMIXFSZWMO-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.72
Rot. Bonds3

About 4-(2,5-dimethylphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide

4-(2,5-dimethylphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide (PubChem CID 17171499) has the molecular formula C20H22F3N3OS and a molecular weight of 409.48 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
PubChem CID17171499
Molecular FormulaC20H22F3N3OS
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC Name4-(2,5-dimethylphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
SMILESCc1ccc(C)c(N2CCN(C(=S)Nc3cccc(OC(F)(F)F)c3)CC2)c1
InChIInChI=1S/C20H22F3N3OS/c1-14-6-7-15(2)18(12-14)25-8-10-26(11-9-25)19(28)24-16-4-3-5-17(13-16)27-20(21,22)23/h3-7,12-13H,8-11H2,1-2H3,(H,24,28)
InChIKeyYHCPMMIXFSZWMO-UHFFFAOYSA-N
XLogP4.72
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17171495
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488762
N-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide
CID 17171497
N-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide
CID 17171473
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137
4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 2175797
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
N-(3-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 8615611
1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53364840
2,4-dimethyl-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38032669
N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 55427013
N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide
CID 88765778

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(2,5-dimethylphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide (CID 17171499) is 4-(2,5-dimethylphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(2,5-dimethylphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide is Cc1ccc(C)c(N2CCN(C(=S)Nc3cccc(OC(F)(F)F)c3)CC2)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide?
The InChIKey is YHCPMMIXFSZWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3OS/c1-14-6-7-15(2)18(12-14)25-8-10-26(11-9-25)19(28)24-16-4-3-5-17(13-16)27-20(21,22)23/h3-7,12-13H,8-11H2,1-2H3,(H,24,28).
What are the key properties of 4-(2,5-dimethylphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide?
4-(2,5-dimethylphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide has a molecular weight of 409.48 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 17171499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).