N-[4-methylsulfanyl-1-oxo-1-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]butan-2-yl]benzamide

C21H25N3O2S — CID 11835825

IUPACN-[4-methylsulfanyl-1-oxo-1-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)N/N=C(\C)Cc1ccccc1
InChIInChI=1S/C21H25N3O2S/c1-16(15-17-9-5-3-6-10-17)23-24-21(26)19(13-14-27-2)22-20(25)18-11-7-4-8-12-18/h3-12,19H,13-15H2,1-2H3,(H,22,25)(H,24,26)/b23-16+
InChIKeyDOWQHYWYUITKSN-XQNSMLJCSA-N
MW383.52 g/mol
LogP3.27
Rot. Bonds9

About N-[4-methylsulfanyl-1-oxo-1-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]butan-2-yl]benzamide

N-[4-methylsulfanyl-1-oxo-1-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]butan-2-yl]benzamide (PubChem CID 11835825) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-oxo-1-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]butan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-oxo-1-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]butan-2-yl]benzamide
PubChem CID11835825
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-[4-methylsulfanyl-1-oxo-1-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)N/N=C(\C)Cc1ccccc1
InChIInChI=1S/C21H25N3O2S/c1-16(15-17-9-5-3-6-10-17)23-24-21(26)19(13-14-27-2)22-20(25)18-11-7-4-8-12-18/h3-12,19H,13-15H2,1-2H3,(H,22,25)(H,24,26)/b23-16+
InChIKeyDOWQHYWYUITKSN-XQNSMLJCSA-N
XLogP3.27
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]butan-2-yl]benzamide?
The IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]butan-2-yl]benzamide (CID 11835825) is N-[4-methylsulfanyl-1-oxo-1-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]butan-2-yl]benzamide.
What is the SMILES notation for N-[4-methylsulfanyl-1-oxo-1-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]butan-2-yl]benzamide?
The canonical SMILES for N-[4-methylsulfanyl-1-oxo-1-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]butan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1)C(=O)N/N=C(\C)Cc1ccccc1.
What is the InChIKey of N-[4-methylsulfanyl-1-oxo-1-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]butan-2-yl]benzamide?
The InChIKey is DOWQHYWYUITKSN-XQNSMLJCSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-16(15-17-9-5-3-6-10-17)23-24-21(26)19(13-14-27-2)22-20(25)18-11-7-4-8-12-18/h3-12,19H,13-15H2,1-2H3,(H,22,25)(H,24,26)/b23-16+.
What are the key properties of N-[4-methylsulfanyl-1-oxo-1-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]butan-2-yl]benzamide?
N-[4-methylsulfanyl-1-oxo-1-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]butan-2-yl]benzamide has a molecular weight of 383.52 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-oxo-1-[(2E)-2-(1-phenylpropan-2-ylidene)hydrazinyl]butan-2-yl]benzamide is sourced from PubChem (CID 11835825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).