3-anilino-2-cyano-3-methylsulfanylprop-2-enamide

C11H11N3OS — CID 71334604

IUPAC3-anilino-2-cyano-3-methylsulfanylprop-2-enamide
SMILESCSC(Nc1ccccc1)=C(C#N)C(N)=O
InChIInChI=1S/C11H11N3OS/c1-16-11(9(7-12)10(13)15)14-8-5-3-2-4-6-8/h2-6,14H,1H3,(H2,13,15)
InChIKeyJDSUTUOBPDWQJF-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.68
Rot. Bonds4

About 3-anilino-2-cyano-3-methylsulfanylprop-2-enamide

3-anilino-2-cyano-3-methylsulfanylprop-2-enamide (PubChem CID 71334604) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 3-anilino-2-cyano-3-methylsulfanylprop-2-enamide.

Molecular Properties

Compound Name3-anilino-2-cyano-3-methylsulfanylprop-2-enamide
PubChem CID71334604
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name3-anilino-2-cyano-3-methylsulfanylprop-2-enamide
SMILESCSC(Nc1ccccc1)=C(C#N)C(N)=O
InChIInChI=1S/C11H11N3OS/c1-16-11(9(7-12)10(13)15)14-8-5-3-2-4-6-8/h2-6,14H,1H3,(H2,13,15)
InChIKeyJDSUTUOBPDWQJF-UHFFFAOYSA-N
XLogP1.68
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-cyano-3-methylsulfanylprop-2-enamide?
The IUPAC name of 3-anilino-2-cyano-3-methylsulfanylprop-2-enamide (CID 71334604) is 3-anilino-2-cyano-3-methylsulfanylprop-2-enamide.
What is the SMILES notation for 3-anilino-2-cyano-3-methylsulfanylprop-2-enamide?
The canonical SMILES for 3-anilino-2-cyano-3-methylsulfanylprop-2-enamide is CSC(Nc1ccccc1)=C(C#N)C(N)=O.
What is the InChIKey of 3-anilino-2-cyano-3-methylsulfanylprop-2-enamide?
The InChIKey is JDSUTUOBPDWQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-16-11(9(7-12)10(13)15)14-8-5-3-2-4-6-8/h2-6,14H,1H3,(H2,13,15).
What are the key properties of 3-anilino-2-cyano-3-methylsulfanylprop-2-enamide?
3-anilino-2-cyano-3-methylsulfanylprop-2-enamide has a molecular weight of 233.30 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-cyano-3-methylsulfanylprop-2-enamide is sourced from PubChem (CID 71334604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).