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

C20H22FN3S — CID 1330700

IUPACN-(2-fluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESFc1ccccc1NC(=S)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H22FN3S/c21-18-10-4-5-11-19(18)22-20(25)24-15-13-23(14-16-24)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2,(H,22,25)/b9-6+
InChIKeyVKSZIFRIHCFQHI-RMKNXTFCSA-N
MW355.48 g/mol
LogP3.85
Rot. Bonds4

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

N-(2-fluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide (PubChem CID 1330700) has the molecular formula C20H22FN3S and a molecular weight of 355.48 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
PubChem CID1330700
Molecular FormulaC20H22FN3S
Molecular Weight355.48 g/mol
Exact Mass355.15
IUPAC NameN-(2-fluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESFc1ccccc1NC(=S)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H22FN3S/c21-18-10-4-5-11-19(18)22-20(25)24-15-13-23(14-16-24)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2,(H,22,25)/b9-6+
InChIKeyVKSZIFRIHCFQHI-RMKNXTFCSA-N
XLogP3.85
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.85
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-fluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The IUPAC name of N-(2-fluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide (CID 1330700) is N-(2-fluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2-fluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is Fc1ccccc1NC(=S)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of N-(2-fluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The InChIKey is VKSZIFRIHCFQHI-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H22FN3S/c21-18-10-4-5-11-19(18)22-20(25)24-15-13-23(14-16-24)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2,(H,22,25)/b9-6+.
What are the key properties of N-(2-fluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
N-(2-fluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide has a molecular weight of 355.48 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is sourced from PubChem (CID 1330700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).