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

C19H17F6N3S — CID 2206391

IUPACN,4-bis[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C19H17F6N3S/c20-18(21,22)13-3-1-5-15(11-13)26-17(29)28-9-7-27(8-10-28)16-6-2-4-14(12-16)19(23,24)25/h1-6,11-12H,7-10H2,(H,26,29)
InChIKeyLFRDEVWAMJRBPU-UHFFFAOYSA-N
MW433.42 g/mol
LogP5.24
Rot. Bonds2

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

N,4-bis[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 2206391) has the molecular formula C19H17F6N3S and a molecular weight of 433.42 g/mol. Its IUPAC name is N,4-bis[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN,4-bis[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID2206391
Molecular FormulaC19H17F6N3S
Molecular Weight433.42 g/mol
Exact Mass433.10
IUPAC NameN,4-bis[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C19H17F6N3S/c20-18(21,22)13-3-1-5-15(11-13)26-17(29)28-9-7-27(8-10-28)16-6-2-4-14(12-16)19(23,24)25/h1-6,11-12H,7-10H2,(H,26,29)
InChIKeyLFRDEVWAMJRBPU-UHFFFAOYSA-N
XLogP5.24
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.42
LogP ≤ 55.24
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-bis[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N,4-bis[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 2206391) is N,4-bis[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N,4-bis[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N,4-bis[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is FC(F)(F)c1cccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of N,4-bis[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is LFRDEVWAMJRBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N3S/c20-18(21,22)13-3-1-5-15(11-13)26-17(29)28-9-7-27(8-10-28)16-6-2-4-14(12-16)19(23,24)25/h1-6,11-12H,7-10H2,(H,26,29).
What are the key properties of N,4-bis[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N,4-bis[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 433.42 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-bis[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2206391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).