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

C20H22F3N3S — CID 1429157

IUPACN-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C20H22F3N3S/c1-14-6-7-15(2)18(12-14)24-19(27)26-10-8-25(9-11-26)17-5-3-4-16(13-17)20(21,22)23/h3-7,12-13H,8-11H2,1-2H3,(H,24,27)
InChIKeyWKTKMBWVQRXHIG-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.84
Rot. Bonds2

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

N-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 1429157) has the molecular formula C20H22F3N3S and a molecular weight of 393.48 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID1429157
Molecular FormulaC20H22F3N3S
Molecular Weight393.48 g/mol
Exact Mass393.15
IUPAC NameN-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C20H22F3N3S/c1-14-6-7-15(2)18(12-14)24-19(27)26-10-8-25(9-11-26)17-5-3-4-16(13-17)20(21,22)23/h3-7,12-13H,8-11H2,1-2H3,(H,24,27)
InChIKeyWKTKMBWVQRXHIG-UHFFFAOYSA-N
XLogP4.84
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 1429157) is N-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is Cc1ccc(C)c(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is WKTKMBWVQRXHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3S/c1-14-6-7-15(2)18(12-14)24-19(27)26-10-8-25(9-11-26)17-5-3-4-16(13-17)20(21,22)23/h3-7,12-13H,8-11H2,1-2H3,(H,24,27).
What are the key properties of N-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 393.48 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 1429157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).