N-[(E)-4-phenylbut-3-enyl]-4-thiomorpholin-4-ylaniline

C20H24N2S — CID 6475666

IUPACN-[(E)-4-phenylbut-3-enyl]-4-thiomorpholin-4-ylaniline
SMILESC(=C/c1ccccc1)\CCNc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C20H24N2S/c1-2-6-18(7-3-1)8-4-5-13-21-19-9-11-20(12-10-19)22-14-16-23-17-15-22/h1-4,6-12,21H,5,13-17H2/b8-4+
InChIKeyYNFQQEKVANHNLS-XBXARRHUSA-N
MW324.49 g/mol
LogP4.76
Rot. Bonds6

About N-[(E)-4-phenylbut-3-enyl]-4-thiomorpholin-4-ylaniline

N-[(E)-4-phenylbut-3-enyl]-4-thiomorpholin-4-ylaniline (PubChem CID 6475666) has the molecular formula C20H24N2S and a molecular weight of 324.49 g/mol. Its IUPAC name is N-[(E)-4-phenylbut-3-enyl]-4-thiomorpholin-4-ylaniline.

Molecular Properties

Compound NameN-[(E)-4-phenylbut-3-enyl]-4-thiomorpholin-4-ylaniline
PubChem CID6475666
Molecular FormulaC20H24N2S
Molecular Weight324.49 g/mol
Exact Mass324.17
IUPAC NameN-[(E)-4-phenylbut-3-enyl]-4-thiomorpholin-4-ylaniline
SMILESC(=C/c1ccccc1)\CCNc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C20H24N2S/c1-2-6-18(7-3-1)8-4-5-13-21-19-9-11-20(12-10-19)22-14-16-23-17-15-22/h1-4,6-12,21H,5,13-17H2/b8-4+
InChIKeyYNFQQEKVANHNLS-XBXARRHUSA-N
XLogP4.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-phenylbut-3-enyl]-4-thiomorpholin-4-ylaniline?
The IUPAC name of N-[(E)-4-phenylbut-3-enyl]-4-thiomorpholin-4-ylaniline (CID 6475666) is N-[(E)-4-phenylbut-3-enyl]-4-thiomorpholin-4-ylaniline.
What is the SMILES notation for N-[(E)-4-phenylbut-3-enyl]-4-thiomorpholin-4-ylaniline?
The canonical SMILES for N-[(E)-4-phenylbut-3-enyl]-4-thiomorpholin-4-ylaniline is C(=C/c1ccccc1)\CCNc1ccc(N2CCSCC2)cc1.
What is the InChIKey of N-[(E)-4-phenylbut-3-enyl]-4-thiomorpholin-4-ylaniline?
The InChIKey is YNFQQEKVANHNLS-XBXARRHUSA-N. The full InChI is InChI=1S/C20H24N2S/c1-2-6-18(7-3-1)8-4-5-13-21-19-9-11-20(12-10-19)22-14-16-23-17-15-22/h1-4,6-12,21H,5,13-17H2/b8-4+.
What are the key properties of N-[(E)-4-phenylbut-3-enyl]-4-thiomorpholin-4-ylaniline?
N-[(E)-4-phenylbut-3-enyl]-4-thiomorpholin-4-ylaniline has a molecular weight of 324.49 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-phenylbut-3-enyl]-4-thiomorpholin-4-ylaniline is sourced from PubChem (CID 6475666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).