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

C18H17F4N3S — CID 2265816

IUPACN-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C18H17F4N3S/c19-14-4-6-15(7-5-14)23-17(26)25-10-8-24(9-11-25)16-3-1-2-13(12-16)18(20,21)22/h1-7,12H,8-11H2,(H,23,26)
InChIKeyXWZUSZPPQUXYNV-UHFFFAOYSA-N
MW383.41 g/mol
LogP4.36
Rot. Bonds2

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

N-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 2265816) has the molecular formula C18H17F4N3S and a molecular weight of 383.41 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID2265816
Molecular FormulaC18H17F4N3S
Molecular Weight383.41 g/mol
Exact Mass383.11
IUPAC NameN-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C18H17F4N3S/c19-14-4-6-15(7-5-14)23-17(26)25-10-8-24(9-11-25)16-3-1-2-13(12-16)18(20,21)22/h1-7,12H,8-11H2,(H,23,26)
InChIKeyXWZUSZPPQUXYNV-UHFFFAOYSA-N
XLogP4.36
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.36
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-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 2265816) is N-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is Fc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is XWZUSZPPQUXYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3S/c19-14-4-6-15(7-5-14)23-17(26)25-10-8-24(9-11-25)16-3-1-2-13(12-16)18(20,21)22/h1-7,12H,8-11H2,(H,23,26).
What are the key properties of N-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 383.41 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2265816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).