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

C18H18F3N3S — CID 1342930

IUPAC4-phenyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C18H18F3N3S/c19-18(20,21)14-5-4-6-15(13-14)22-17(25)24-11-9-23(10-12-24)16-7-2-1-3-8-16/h1-8,13H,9-12H2,(H,22,25)
InChIKeyWTCBIBFMKSWYCN-UHFFFAOYSA-N
MW365.42 g/mol
LogP4.22
Rot. Bonds2

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

4-phenyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 1342930) has the molecular formula C18H18F3N3S and a molecular weight of 365.42 g/mol. Its IUPAC name is 4-phenyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-phenyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID1342930
Molecular FormulaC18H18F3N3S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC Name4-phenyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C18H18F3N3S/c19-18(20,21)14-5-4-6-15(13-14)22-17(25)24-11-9-23(10-12-24)16-7-2-1-3-8-16/h1-8,13H,9-12H2,(H,22,25)
InChIKeyWTCBIBFMKSWYCN-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 4-phenyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-phenyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 1342930) is 4-phenyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-phenyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-phenyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is FC(F)(F)c1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 4-phenyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is WTCBIBFMKSWYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3S/c19-18(20,21)14-5-4-6-15(13-14)22-17(25)24-11-9-23(10-12-24)16-7-2-1-3-8-16/h1-8,13H,9-12H2,(H,22,25).
What are the key properties of 4-phenyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
4-phenyl-N-[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 4-phenyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 1342930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).