4-[(E)-3-phenylprop-2-enyl]-N-propan-2-ylpiperazine-1-carbothioamide

C17H25N3S — CID 715266

IUPAC4-[(E)-3-phenylprop-2-enyl]-N-propan-2-ylpiperazine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C17H25N3S/c1-15(2)18-17(21)20-13-11-19(12-14-20)10-6-9-16-7-4-3-5-8-16/h3-9,15H,10-14H2,1-2H3,(H,18,21)/b9-6+
InChIKeyYWHWPTDJZVLXPL-RMKNXTFCSA-N
MW303.47 g/mol
LogP2.60
Rot. Bonds4

About 4-[(E)-3-phenylprop-2-enyl]-N-propan-2-ylpiperazine-1-carbothioamide

4-[(E)-3-phenylprop-2-enyl]-N-propan-2-ylpiperazine-1-carbothioamide (PubChem CID 715266) has the molecular formula C17H25N3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 4-[(E)-3-phenylprop-2-enyl]-N-propan-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(E)-3-phenylprop-2-enyl]-N-propan-2-ylpiperazine-1-carbothioamide
PubChem CID715266
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC Name4-[(E)-3-phenylprop-2-enyl]-N-propan-2-ylpiperazine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C17H25N3S/c1-15(2)18-17(21)20-13-11-19(12-14-20)10-6-9-16-7-4-3-5-8-16/h3-9,15H,10-14H2,1-2H3,(H,18,21)/b9-6+
InChIKeyYWHWPTDJZVLXPL-RMKNXTFCSA-N
XLogP2.60
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.60
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 4-[(E)-3-phenylprop-2-enyl]-N-propan-2-ylpiperazine-1-carbothioamide?
The IUPAC name of 4-[(E)-3-phenylprop-2-enyl]-N-propan-2-ylpiperazine-1-carbothioamide (CID 715266) is 4-[(E)-3-phenylprop-2-enyl]-N-propan-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[(E)-3-phenylprop-2-enyl]-N-propan-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[(E)-3-phenylprop-2-enyl]-N-propan-2-ylpiperazine-1-carbothioamide is CC(C)NC(=S)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 4-[(E)-3-phenylprop-2-enyl]-N-propan-2-ylpiperazine-1-carbothioamide?
The InChIKey is YWHWPTDJZVLXPL-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H25N3S/c1-15(2)18-17(21)20-13-11-19(12-14-20)10-6-9-16-7-4-3-5-8-16/h3-9,15H,10-14H2,1-2H3,(H,18,21)/b9-6+.
What are the key properties of 4-[(E)-3-phenylprop-2-enyl]-N-propan-2-ylpiperazine-1-carbothioamide?
4-[(E)-3-phenylprop-2-enyl]-N-propan-2-ylpiperazine-1-carbothioamide has a molecular weight of 303.47 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-phenylprop-2-enyl]-N-propan-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 715266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).