N-[(1E)-2-thiophen-3-ylbuta-1,3-dienyl]ethanimine

C10H11NS — CID 142049337

IUPACN-[(1E)-2-thiophen-3-ylbuta-1,3-dienyl]ethanimine
SMILESC=C/C(=C\N=C\C)c1ccsc1
InChIInChI=1S/C10H11NS/c1-3-9(7-11-4-2)10-5-6-12-8-10/h3-8H,1H2,2H3/b9-7+,11-4+
InChIKeyLHPNWMOVEHZFEK-KLGRRIHOSA-N
MW177.27 g/mol
LogP3.37
Rot. Bonds3

About N-[(1E)-2-thiophen-3-ylbuta-1,3-dienyl]ethanimine

N-[(1E)-2-thiophen-3-ylbuta-1,3-dienyl]ethanimine (PubChem CID 142049337) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is N-[(1E)-2-thiophen-3-ylbuta-1,3-dienyl]ethanimine.

Molecular Properties

Compound NameN-[(1E)-2-thiophen-3-ylbuta-1,3-dienyl]ethanimine
PubChem CID142049337
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC NameN-[(1E)-2-thiophen-3-ylbuta-1,3-dienyl]ethanimine
SMILESC=C/C(=C\N=C\C)c1ccsc1
InChIInChI=1S/C10H11NS/c1-3-9(7-11-4-2)10-5-6-12-8-10/h3-8H,1H2,2H3/b9-7+,11-4+
InChIKeyLHPNWMOVEHZFEK-KLGRRIHOSA-N
XLogP3.37
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2-thiophen-3-ylbuta-1,3-dienyl]ethanimine?
The IUPAC name of N-[(1E)-2-thiophen-3-ylbuta-1,3-dienyl]ethanimine (CID 142049337) is N-[(1E)-2-thiophen-3-ylbuta-1,3-dienyl]ethanimine.
What is the SMILES notation for N-[(1E)-2-thiophen-3-ylbuta-1,3-dienyl]ethanimine?
The canonical SMILES for N-[(1E)-2-thiophen-3-ylbuta-1,3-dienyl]ethanimine is C=C/C(=C\N=C\C)c1ccsc1.
What is the InChIKey of N-[(1E)-2-thiophen-3-ylbuta-1,3-dienyl]ethanimine?
The InChIKey is LHPNWMOVEHZFEK-KLGRRIHOSA-N. The full InChI is InChI=1S/C10H11NS/c1-3-9(7-11-4-2)10-5-6-12-8-10/h3-8H,1H2,2H3/b9-7+,11-4+.
What are the key properties of N-[(1E)-2-thiophen-3-ylbuta-1,3-dienyl]ethanimine?
N-[(1E)-2-thiophen-3-ylbuta-1,3-dienyl]ethanimine has a molecular weight of 177.27 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-thiophen-3-ylbuta-1,3-dienyl]ethanimine is sourced from PubChem (CID 142049337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).