(E)-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-1-phenylethanimine

C13H13N3S — CID 50989518

IUPAC(E)-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-1-phenylethanimine
SMILESC/C(=N\N=N\c1ccc(C)s1)c1ccccc1
InChIInChI=1S/C13H13N3S/c1-10-8-9-13(17-10)15-16-14-11(2)12-6-4-3-5-7-12/h3-9H,1-2H3/b14-11+,16-15+
InChIKeyVYGAVTXMZZOOTG-LPVXAABHSA-N
MW243.33 g/mol
LogP4.56
Rot. Bonds3

About (E)-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-1-phenylethanimine

(E)-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-1-phenylethanimine (PubChem CID 50989518) has the molecular formula C13H13N3S and a molecular weight of 243.33 g/mol. Its IUPAC name is (E)-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-1-phenylethanimine.

Molecular Properties

Compound Name(E)-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-1-phenylethanimine
PubChem CID50989518
Molecular FormulaC13H13N3S
Molecular Weight243.33 g/mol
Exact Mass243.08
IUPAC Name(E)-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-1-phenylethanimine
SMILESC/C(=N\N=N\c1ccc(C)s1)c1ccccc1
InChIInChI=1S/C13H13N3S/c1-10-8-9-13(17-10)15-16-14-11(2)12-6-4-3-5-7-12/h3-9H,1-2H3/b14-11+,16-15+
InChIKeyVYGAVTXMZZOOTG-LPVXAABHSA-N
XLogP4.56
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 (E)-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-1-phenylethanimine?
The IUPAC name of (E)-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-1-phenylethanimine (CID 50989518) is (E)-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-1-phenylethanimine.
What is the SMILES notation for (E)-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-1-phenylethanimine?
The canonical SMILES for (E)-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-1-phenylethanimine is C/C(=N\N=N\c1ccc(C)s1)c1ccccc1.
What is the InChIKey of (E)-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-1-phenylethanimine?
The InChIKey is VYGAVTXMZZOOTG-LPVXAABHSA-N. The full InChI is InChI=1S/C13H13N3S/c1-10-8-9-13(17-10)15-16-14-11(2)12-6-4-3-5-7-12/h3-9H,1-2H3/b14-11+,16-15+.
What are the key properties of (E)-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-1-phenylethanimine?
(E)-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-1-phenylethanimine has a molecular weight of 243.33 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-1-phenylethanimine is sourced from PubChem (CID 50989518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).