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

C18H16ClF4N3S — CID 1043816

IUPACN-(3-chloro-4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl
InChIInChI=1S/C18H16ClF4N3S/c19-15-11-13(4-5-16(15)20)24-17(27)26-8-6-25(7-9-26)14-3-1-2-12(10-14)18(21,22)23/h1-5,10-11H,6-9H2,(H,24,27)
InChIKeyLNJAALUXDFNSEJ-UHFFFAOYSA-N
MW417.86 g/mol
LogP5.02
Rot. Bonds2

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

N-(3-chloro-4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 1043816) has the molecular formula C18H16ClF4N3S and a molecular weight of 417.86 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID1043816
Molecular FormulaC18H16ClF4N3S
Molecular Weight417.86 g/mol
Exact Mass417.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl
InChIInChI=1S/C18H16ClF4N3S/c19-15-11-13(4-5-16(15)20)24-17(27)26-8-6-25(7-9-26)14-3-1-2-12(10-14)18(21,22)23/h1-5,10-11H,6-9H2,(H,24,27)
InChIKeyLNJAALUXDFNSEJ-UHFFFAOYSA-N
XLogP5.02
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.86
LogP ≤ 55.02
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-(3-chloro-4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 1043816) is N-(3-chloro-4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is Fc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is LNJAALUXDFNSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF4N3S/c19-15-11-13(4-5-16(15)20)24-17(27)26-8-6-25(7-9-26)14-3-1-2-12(10-14)18(21,22)23/h1-5,10-11H,6-9H2,(H,24,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-(3-chloro-4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 417.86 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 1043816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).