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

C19H19ClF3N3S — CID 2210540

IUPACN-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(N2CCN(C(=S)NCc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C19H19ClF3N3S/c20-16-6-4-14(5-7-16)13-24-18(27)26-10-8-25(9-11-26)17-3-1-2-15(12-17)19(21,22)23/h1-7,12H,8-11,13H2,(H,24,27)
InChIKeyDEDPLIJRXFNYFM-UHFFFAOYSA-N
MW413.90 g/mol
LogP4.56
Rot. Bonds3

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

N-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 2210540) has the molecular formula C19H19ClF3N3S and a molecular weight of 413.90 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID2210540
Molecular FormulaC19H19ClF3N3S
Molecular Weight413.90 g/mol
Exact Mass413.09
IUPAC NameN-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESFC(F)(F)c1cccc(N2CCN(C(=S)NCc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C19H19ClF3N3S/c20-16-6-4-14(5-7-16)13-24-18(27)26-10-8-25(9-11-26)17-3-1-2-15(12-17)19(21,22)23/h1-7,12H,8-11,13H2,(H,24,27)
InChIKeyDEDPLIJRXFNYFM-UHFFFAOYSA-N
XLogP4.56
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 54.56
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-chlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 2210540) is N-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is FC(F)(F)c1cccc(N2CCN(C(=S)NCc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is DEDPLIJRXFNYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3S/c20-16-6-4-14(5-7-16)13-24-18(27)26-10-8-25(9-11-26)17-3-1-2-15(12-17)19(21,22)23/h1-7,12H,8-11,13H2,(H,24,27).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 413.90 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2210540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).