(E)-3-anilino-2-thiophen-3-ylprop-2-enenitrile

C13H10N2S — CID 2766384

IUPAC(E)-3-anilino-2-thiophen-3-ylprop-2-enenitrile
SMILESN#C/C(=C/Nc1ccccc1)c1ccsc1
InChIInChI=1S/C13H10N2S/c14-8-12(11-6-7-16-10-11)9-15-13-4-2-1-3-5-13/h1-7,9-10,15H/b12-9-
InChIKeyILFIYBBQXVIHCB-XFXZXTDPSA-N
MW226.30 g/mol
LogP3.72
Rot. Bonds3

About (E)-3-anilino-2-thiophen-3-ylprop-2-enenitrile

(E)-3-anilino-2-thiophen-3-ylprop-2-enenitrile (PubChem CID 2766384) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is (E)-3-anilino-2-thiophen-3-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-anilino-2-thiophen-3-ylprop-2-enenitrile
PubChem CID2766384
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name(E)-3-anilino-2-thiophen-3-ylprop-2-enenitrile
SMILESN#C/C(=C/Nc1ccccc1)c1ccsc1
InChIInChI=1S/C13H10N2S/c14-8-12(11-6-7-16-10-11)9-15-13-4-2-1-3-5-13/h1-7,9-10,15H/b12-9-
InChIKeyILFIYBBQXVIHCB-XFXZXTDPSA-N
XLogP3.72
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-anilino-2-thiophen-3-ylprop-2-enenitrile?
The IUPAC name of (E)-3-anilino-2-thiophen-3-ylprop-2-enenitrile (CID 2766384) is (E)-3-anilino-2-thiophen-3-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-anilino-2-thiophen-3-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-anilino-2-thiophen-3-ylprop-2-enenitrile is N#C/C(=C/Nc1ccccc1)c1ccsc1.
What is the InChIKey of (E)-3-anilino-2-thiophen-3-ylprop-2-enenitrile?
The InChIKey is ILFIYBBQXVIHCB-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H10N2S/c14-8-12(11-6-7-16-10-11)9-15-13-4-2-1-3-5-13/h1-7,9-10,15H/b12-9-.
What are the key properties of (E)-3-anilino-2-thiophen-3-ylprop-2-enenitrile?
(E)-3-anilino-2-thiophen-3-ylprop-2-enenitrile has a molecular weight of 226.30 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anilino-2-thiophen-3-ylprop-2-enenitrile is sourced from PubChem (CID 2766384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).