(3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxo-N-phenylpiperidine-1-carbothioamide

C26H20Cl2N2OS — CID 155806825

IUPAC(3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxo-N-phenylpiperidine-1-carbothioamide
SMILESO=C1/C(=C\c2ccc(Cl)cc2)CN(C(=S)Nc2ccccc2)C/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C26H20Cl2N2OS/c27-22-10-6-18(7-11-22)14-20-16-30(26(32)29-24-4-2-1-3-5-24)17-21(25(20)31)15-19-8-12-23(28)13-9-19/h1-15H,16-17H2,(H,29,32)/b20-14-,21-15+
InChIKeyGDDMAHMUOIYBJS-TVGQLCNQSA-N
MW479.43 g/mol
LogP6.74
Rot. Bonds3

About (3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxo-N-phenylpiperidine-1-carbothioamide

(3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxo-N-phenylpiperidine-1-carbothioamide (PubChem CID 155806825) has the molecular formula C26H20Cl2N2OS and a molecular weight of 479.43 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxo-N-phenylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name(3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxo-N-phenylpiperidine-1-carbothioamide
PubChem CID155806825
Molecular FormulaC26H20Cl2N2OS
Molecular Weight479.43 g/mol
Exact Mass478.07
IUPAC Name(3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxo-N-phenylpiperidine-1-carbothioamide
SMILESO=C1/C(=C\c2ccc(Cl)cc2)CN(C(=S)Nc2ccccc2)C/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C26H20Cl2N2OS/c27-22-10-6-18(7-11-22)14-20-16-30(26(32)29-24-4-2-1-3-5-24)17-21(25(20)31)15-19-8-12-23(28)13-9-19/h1-15H,16-17H2,(H,29,32)/b20-14-,21-15+
InChIKeyGDDMAHMUOIYBJS-TVGQLCNQSA-N
XLogP6.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.43
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxo-N-phenylpiperidine-1-carbothioamide?
The IUPAC name of (3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxo-N-phenylpiperidine-1-carbothioamide (CID 155806825) is (3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxo-N-phenylpiperidine-1-carbothioamide.
What is the SMILES notation for (3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxo-N-phenylpiperidine-1-carbothioamide?
The canonical SMILES for (3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxo-N-phenylpiperidine-1-carbothioamide is O=C1/C(=C\c2ccc(Cl)cc2)CN(C(=S)Nc2ccccc2)C/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of (3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxo-N-phenylpiperidine-1-carbothioamide?
The InChIKey is GDDMAHMUOIYBJS-TVGQLCNQSA-N. The full InChI is InChI=1S/C26H20Cl2N2OS/c27-22-10-6-18(7-11-22)14-20-16-30(26(32)29-24-4-2-1-3-5-24)17-21(25(20)31)15-19-8-12-23(28)13-9-19/h1-15H,16-17H2,(H,29,32)/b20-14-,21-15+.
What are the key properties of (3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxo-N-phenylpiperidine-1-carbothioamide?
(3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxo-N-phenylpiperidine-1-carbothioamide has a molecular weight of 479.43 g/mol, XLogP of 6.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-4-oxo-N-phenylpiperidine-1-carbothioamide is sourced from PubChem (CID 155806825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).