3-[3-oxo-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]propyl]sulfanyl-N-[(E)-1-phenylethylideneamino]propanamide

C22H26N4O2S — CID 6140911

IUPAC3-[3-oxo-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]propyl]sulfanyl-N-[(E)-1-phenylethylideneamino]propanamide
SMILESC/C(=N\NC(=O)CCSCCC(=O)N/N=C(\C)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26N4O2S/c1-17(19-9-5-3-6-10-19)23-25-21(27)13-15-29-16-14-22(28)26-24-18(2)20-11-7-4-8-12-20/h3-12H,13-16H2,1-2H3,(H,25,27)(H,26,28)/b23-17+,24-18+
InChIKeyYJVSXSSWQZKPNG-GJHDBBOXSA-N
MW410.54 g/mol
LogP3.58
Rot. Bonds10

About 3-[3-oxo-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]propyl]sulfanyl-N-[(E)-1-phenylethylideneamino]propanamide

3-[3-oxo-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]propyl]sulfanyl-N-[(E)-1-phenylethylideneamino]propanamide (PubChem CID 6140911) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-[3-oxo-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]propyl]sulfanyl-N-[(E)-1-phenylethylideneamino]propanamide.

Molecular Properties

Compound Name3-[3-oxo-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]propyl]sulfanyl-N-[(E)-1-phenylethylideneamino]propanamide
PubChem CID6140911
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name3-[3-oxo-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]propyl]sulfanyl-N-[(E)-1-phenylethylideneamino]propanamide
SMILESC/C(=N\NC(=O)CCSCCC(=O)N/N=C(\C)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26N4O2S/c1-17(19-9-5-3-6-10-19)23-25-21(27)13-15-29-16-14-22(28)26-24-18(2)20-11-7-4-8-12-20/h3-12H,13-16H2,1-2H3,(H,25,27)(H,26,28)/b23-17+,24-18+
InChIKeyYJVSXSSWQZKPNG-GJHDBBOXSA-N
XLogP3.58
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(benzylideneamino)-3-[3-(2-benzylidenehydrazinyl)-3-oxopropyl]sulfanylpropanamide
CID 228427
2,2'-Sulfanediylbis[n'-(4-fluorobenzylidene)propanehydrazide]
CID 245148
N'-[(1E)-phenylmethylene]-2-(phenylthio)propanohydrazide
CID 9608474
N-(benzylideneamino)-4-[3-[(benzylideneamino)carbamoyl]propylsulfanyl]butanamide
CID 229767
N-[(4-fluorophenyl)methylideneamino]-3-[3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxopropyl]sulfanylpropanamide
CID 244062
N-[(3-fluorophenyl)methylideneamino]-2-[1-[2-[(3-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide
CID 247061
N'-cycloheptylidene-2-[(3,5-dimethylbenzyl)sulfanyl]acetohydrazide
CID 694141
3-phenyl-4-phenylsulfanyl-1H-pyridazin-6-one
CID 11778418
N'~1~,N'~2~-bis(1-phenylethylidene)ethanedihydrazide
CID 5337725
N-(benzylideneamino)-2-[2-(2-benzylidenehydrazinyl)-2-oxoethyl]sulfanylacetamide
CID 226455
2-[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]ethyl]sulfanyl-N-(1-phenylethylideneamino)acetamide
CID 232435
3,3'-Sulfanediylbis[N'-(4-fluorobenzylidene)propanehydrazide]
CID 9615393

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]propyl]sulfanyl-N-[(E)-1-phenylethylideneamino]propanamide?
The IUPAC name of 3-[3-oxo-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]propyl]sulfanyl-N-[(E)-1-phenylethylideneamino]propanamide (CID 6140911) is 3-[3-oxo-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]propyl]sulfanyl-N-[(E)-1-phenylethylideneamino]propanamide.
What is the SMILES notation for 3-[3-oxo-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]propyl]sulfanyl-N-[(E)-1-phenylethylideneamino]propanamide?
The canonical SMILES for 3-[3-oxo-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]propyl]sulfanyl-N-[(E)-1-phenylethylideneamino]propanamide is C/C(=N\NC(=O)CCSCCC(=O)N/N=C(\C)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3-oxo-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]propyl]sulfanyl-N-[(E)-1-phenylethylideneamino]propanamide?
The InChIKey is YJVSXSSWQZKPNG-GJHDBBOXSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-17(19-9-5-3-6-10-19)23-25-21(27)13-15-29-16-14-22(28)26-24-18(2)20-11-7-4-8-12-20/h3-12H,13-16H2,1-2H3,(H,25,27)(H,26,28)/b23-17+,24-18+.
What are the key properties of 3-[3-oxo-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]propyl]sulfanyl-N-[(E)-1-phenylethylideneamino]propanamide?
3-[3-oxo-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]propyl]sulfanyl-N-[(E)-1-phenylethylideneamino]propanamide has a molecular weight of 410.54 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]propyl]sulfanyl-N-[(E)-1-phenylethylideneamino]propanamide is sourced from PubChem (CID 6140911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).