2-[(5-methylthiophen-2-yl)methylideneamino]benzonitrile

C13H10N2S — CID 614713

IUPAC2-[(5-methylthiophen-2-yl)methylideneamino]benzonitrile
SMILESCc1ccc(/C=N/c2ccccc2C#N)s1
InChIInChI=1S/C13H10N2S/c1-10-6-7-12(16-10)9-15-13-5-3-2-4-11(13)8-14/h2-7,9H,1H3/b15-9+
InChIKeyDWURSIIDCCTTQW-OQLLNIDSSA-N
MW226.30 g/mol
LogP3.68
Rot. Bonds2

About 2-[(5-methylthiophen-2-yl)methylideneamino]benzonitrile

2-[(5-methylthiophen-2-yl)methylideneamino]benzonitrile (PubChem CID 614713) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-[(5-methylthiophen-2-yl)methylideneamino]benzonitrile.

Molecular Properties

Compound Name2-[(5-methylthiophen-2-yl)methylideneamino]benzonitrile
PubChem CID614713
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name2-[(5-methylthiophen-2-yl)methylideneamino]benzonitrile
SMILESCc1ccc(/C=N/c2ccccc2C#N)s1
InChIInChI=1S/C13H10N2S/c1-10-6-7-12(16-10)9-15-13-5-3-2-4-11(13)8-14/h2-7,9H,1H3/b15-9+
InChIKeyDWURSIIDCCTTQW-OQLLNIDSSA-N
XLogP3.68
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylthiophen-2-yl)methylideneamino]benzonitrile?
The IUPAC name of 2-[(5-methylthiophen-2-yl)methylideneamino]benzonitrile (CID 614713) is 2-[(5-methylthiophen-2-yl)methylideneamino]benzonitrile.
What is the SMILES notation for 2-[(5-methylthiophen-2-yl)methylideneamino]benzonitrile?
The canonical SMILES for 2-[(5-methylthiophen-2-yl)methylideneamino]benzonitrile is Cc1ccc(/C=N/c2ccccc2C#N)s1.
What is the InChIKey of 2-[(5-methylthiophen-2-yl)methylideneamino]benzonitrile?
The InChIKey is DWURSIIDCCTTQW-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H10N2S/c1-10-6-7-12(16-10)9-15-13-5-3-2-4-11(13)8-14/h2-7,9H,1H3/b15-9+.
What are the key properties of 2-[(5-methylthiophen-2-yl)methylideneamino]benzonitrile?
2-[(5-methylthiophen-2-yl)methylideneamino]benzonitrile has a molecular weight of 226.30 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylthiophen-2-yl)methylideneamino]benzonitrile is sourced from PubChem (CID 614713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).