N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide

C20H21F2N3S — CID 2211176

IUPACN-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C20H21F2N3S/c21-17-8-9-19(18(22)15-17)23-20(26)25-13-11-24(12-14-25)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2,(H,23,26)/b7-4+
InChIKeyLGFYBWSZKHBLEG-QPJJXVBHSA-N
MW373.47 g/mol
LogP3.99
Rot. Bonds4

About N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide

N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide (PubChem CID 2211176) has the molecular formula C20H21F2N3S and a molecular weight of 373.47 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
PubChem CID2211176
Molecular FormulaC20H21F2N3S
Molecular Weight373.47 g/mol
Exact Mass373.14
IUPAC NameN-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C20H21F2N3S/c21-17-8-9-19(18(22)15-17)23-20(26)25-13-11-24(12-14-25)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2,(H,23,26)/b7-4+
InChIKeyLGFYBWSZKHBLEG-QPJJXVBHSA-N
XLogP3.99
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.99
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-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The IUPAC name of N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide (CID 2211176) is N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is Fc1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c(F)c1.
What is the InChIKey of N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The InChIKey is LGFYBWSZKHBLEG-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H21F2N3S/c21-17-8-9-19(18(22)15-17)23-20(26)25-13-11-24(12-14-25)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2,(H,23,26)/b7-4+.
What are the key properties of N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide has a molecular weight of 373.47 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2211176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).