2-[(2-methylsulfanylanilino)methylidene]propanedinitrile

C11H9N3S — CID 2798794

IUPAC2-[(2-methylsulfanylanilino)methylidene]propanedinitrile
SMILESCSc1ccccc1NC=C(C#N)C#N
InChIInChI=1S/C11H9N3S/c1-15-11-5-3-2-4-10(11)14-8-9(6-12)7-13/h2-5,8,14H,1H3
InChIKeyKWTPSOSZEVZQPV-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.75
Rot. Bonds3

About 2-[(2-methylsulfanylanilino)methylidene]propanedinitrile

2-[(2-methylsulfanylanilino)methylidene]propanedinitrile (PubChem CID 2798794) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is 2-[(2-methylsulfanylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-methylsulfanylanilino)methylidene]propanedinitrile
PubChem CID2798794
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name2-[(2-methylsulfanylanilino)methylidene]propanedinitrile
SMILESCSc1ccccc1NC=C(C#N)C#N
InChIInChI=1S/C11H9N3S/c1-15-11-5-3-2-4-10(11)14-8-9(6-12)7-13/h2-5,8,14H,1H3
InChIKeyKWTPSOSZEVZQPV-UHFFFAOYSA-N
XLogP2.75
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(2-methylsulfanylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-methylsulfanylanilino)methylidene]propanedinitrile (CID 2798794) is 2-[(2-methylsulfanylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-methylsulfanylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-methylsulfanylanilino)methylidene]propanedinitrile is CSc1ccccc1NC=C(C#N)C#N.
What is the InChIKey of 2-[(2-methylsulfanylanilino)methylidene]propanedinitrile?
The InChIKey is KWTPSOSZEVZQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c1-15-11-5-3-2-4-10(11)14-8-9(6-12)7-13/h2-5,8,14H,1H3.
What are the key properties of 2-[(2-methylsulfanylanilino)methylidene]propanedinitrile?
2-[(2-methylsulfanylanilino)methylidene]propanedinitrile has a molecular weight of 215.28 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfanylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 2798794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).