N-[(1E,3Z)-1-(2-isocyanatoethyldisulfanyl)penta-1,3-dienyl]methanimine

C9H12N2OS2 — CID 139469411

IUPACN-[(1E,3Z)-1-(2-isocyanatoethyldisulfanyl)penta-1,3-dienyl]methanimine
SMILESC=N/C(=C\C=C/C)SSCCN=C=O
InChIInChI=1S/C9H12N2OS2/c1-3-4-5-9(10-2)14-13-7-6-11-8-12/h3-5H,2,6-7H2,1H3/b4-3-,9-5+
InChIKeyMYOBAXJMZAENBF-XBURUKCPSA-N
MW228.34 g/mol
LogP2.82
Rot. Bonds7

About N-[(1E,3Z)-1-(2-isocyanatoethyldisulfanyl)penta-1,3-dienyl]methanimine

N-[(1E,3Z)-1-(2-isocyanatoethyldisulfanyl)penta-1,3-dienyl]methanimine (PubChem CID 139469411) has the molecular formula C9H12N2OS2 and a molecular weight of 228.34 g/mol. Its IUPAC name is N-[(1E,3Z)-1-(2-isocyanatoethyldisulfanyl)penta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E,3Z)-1-(2-isocyanatoethyldisulfanyl)penta-1,3-dienyl]methanimine
PubChem CID139469411
Molecular FormulaC9H12N2OS2
Molecular Weight228.34 g/mol
Exact Mass228.04
IUPAC NameN-[(1E,3Z)-1-(2-isocyanatoethyldisulfanyl)penta-1,3-dienyl]methanimine
SMILESC=N/C(=C\C=C/C)SSCCN=C=O
InChIInChI=1S/C9H12N2OS2/c1-3-4-5-9(10-2)14-13-7-6-11-8-12/h3-5H,2,6-7H2,1H3/b4-3-,9-5+
InChIKeyMYOBAXJMZAENBF-XBURUKCPSA-N
XLogP2.82
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-1-(2-isocyanatoethyldisulfanyl)penta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E,3Z)-1-(2-isocyanatoethyldisulfanyl)penta-1,3-dienyl]methanimine (CID 139469411) is N-[(1E,3Z)-1-(2-isocyanatoethyldisulfanyl)penta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E,3Z)-1-(2-isocyanatoethyldisulfanyl)penta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E,3Z)-1-(2-isocyanatoethyldisulfanyl)penta-1,3-dienyl]methanimine is C=N/C(=C\C=C/C)SSCCN=C=O.
What is the InChIKey of N-[(1E,3Z)-1-(2-isocyanatoethyldisulfanyl)penta-1,3-dienyl]methanimine?
The InChIKey is MYOBAXJMZAENBF-XBURUKCPSA-N. The full InChI is InChI=1S/C9H12N2OS2/c1-3-4-5-9(10-2)14-13-7-6-11-8-12/h3-5H,2,6-7H2,1H3/b4-3-,9-5+.
What are the key properties of N-[(1E,3Z)-1-(2-isocyanatoethyldisulfanyl)penta-1,3-dienyl]methanimine?
N-[(1E,3Z)-1-(2-isocyanatoethyldisulfanyl)penta-1,3-dienyl]methanimine has a molecular weight of 228.34 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-1-(2-isocyanatoethyldisulfanyl)penta-1,3-dienyl]methanimine is sourced from PubChem (CID 139469411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).