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

C20H23N3S — CID 783182

IUPACN-phenyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H23N3S/c24-20(21-19-11-5-2-6-12-19)23-16-14-22(15-17-23)13-7-10-18-8-3-1-4-9-18/h1-12H,13-17H2,(H,21,24)/b10-7+
InChIKeyTZTGPKPSFAHZFS-JXMROGBWSA-N
MW337.49 g/mol
LogP3.71
Rot. Bonds4

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

N-phenyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide (PubChem CID 783182) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is N-phenyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-phenyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
PubChem CID783182
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC NameN-phenyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H23N3S/c24-20(21-19-11-5-2-6-12-19)23-16-14-22(15-17-23)13-7-10-18-8-3-1-4-9-18/h1-12H,13-17H2,(H,21,24)/b10-7+
InChIKeyTZTGPKPSFAHZFS-JXMROGBWSA-N
XLogP3.71
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.71
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-phenyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The IUPAC name of N-phenyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide (CID 783182) is N-phenyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-phenyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The canonical SMILES for N-phenyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is S=C(Nc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of N-phenyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The InChIKey is TZTGPKPSFAHZFS-JXMROGBWSA-N. The full InChI is InChI=1S/C20H23N3S/c24-20(21-19-11-5-2-6-12-19)23-16-14-22(15-17-23)13-7-10-18-8-3-1-4-9-18/h1-12H,13-17H2,(H,21,24)/b10-7+.
What are the key properties of N-phenyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
N-phenyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide has a molecular weight of 337.49 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is sourced from PubChem (CID 783182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).