N-(4-ethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C20H22F3N3S — CID 1448244

IUPACN-(4-ethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCCc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C20H22F3N3S/c1-2-15-6-8-17(9-7-15)24-19(27)26-12-10-25(11-13-26)18-5-3-4-16(14-18)20(21,22)23/h3-9,14H,2,10-13H2,1H3,(H,24,27)
InChIKeyWPEHROQONRMYHX-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.79
Rot. Bonds3

About N-(4-ethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

N-(4-ethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 1448244) has the molecular formula C20H22F3N3S and a molecular weight of 393.48 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID1448244
Molecular FormulaC20H22F3N3S
Molecular Weight393.48 g/mol
Exact Mass393.15
IUPAC NameN-(4-ethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCCc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C20H22F3N3S/c1-2-15-6-8-17(9-7-15)24-19(27)26-12-10-25(11-13-26)18-5-3-4-16(14-18)20(21,22)23/h3-9,14H,2,10-13H2,1H3,(H,24,27)
InChIKeyWPEHROQONRMYHX-UHFFFAOYSA-N
XLogP4.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.79
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-(4-ethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-ethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 1448244) is N-(4-ethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-ethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is CCc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is WPEHROQONRMYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3S/c1-2-15-6-8-17(9-7-15)24-19(27)26-12-10-25(11-13-26)18-5-3-4-16(14-18)20(21,22)23/h3-9,14H,2,10-13H2,1H3,(H,24,27).
What are the key properties of N-(4-ethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-(4-ethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 393.48 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 1448244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).