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

C18H18F3N3S — CID 1109250

IUPACN-phenyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(N2CCN(C(=S)Nc3ccccc3)CC2)c1
InChIInChI=1S/C18H18F3N3S/c19-18(20,21)14-5-4-8-16(13-14)23-9-11-24(12-10-23)17(25)22-15-6-2-1-3-7-15/h1-8,13H,9-12H2,(H,22,25)
InChIKeyNIIXUMANMWHMDR-UHFFFAOYSA-N
MW365.42 g/mol
LogP4.22
Rot. Bonds2

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

N-phenyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 1109250) has the molecular formula C18H18F3N3S and a molecular weight of 365.42 g/mol. Its IUPAC name is N-phenyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-phenyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID1109250
Molecular FormulaC18H18F3N3S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC NameN-phenyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(N2CCN(C(=S)Nc3ccccc3)CC2)c1
InChIInChI=1S/C18H18F3N3S/c19-18(20,21)14-5-4-8-16(13-14)23-9-11-24(12-10-23)17(25)22-15-6-2-1-3-7-15/h1-8,13H,9-12H2,(H,22,25)
InChIKeyNIIXUMANMWHMDR-UHFFFAOYSA-N
XLogP4.22
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 54.22
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-phenyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-phenyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 1109250) is N-phenyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-phenyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-phenyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is FC(F)(F)c1cccc(N2CCN(C(=S)Nc3ccccc3)CC2)c1.
What is the InChIKey of N-phenyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is NIIXUMANMWHMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3S/c19-18(20,21)14-5-4-8-16(13-14)23-9-11-24(12-10-23)17(25)22-15-6-2-1-3-7-15/h1-8,13H,9-12H2,(H,22,25).
What are the key properties of N-phenyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-phenyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 365.42 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 1109250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).