2-[[2-methylsulfanyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile

C12H8F3N3S — CID 2804246

IUPAC2-[[2-methylsulfanyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESCSc1ccc(C(F)(F)F)cc1NC=C(C#N)C#N
InChIInChI=1S/C12H8F3N3S/c1-19-11-3-2-9(12(13,14)15)4-10(11)18-7-8(5-16)6-17/h2-4,7,18H,1H3
InChIKeyKFNUJRDJXUMFIC-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.77
Rot. Bonds3

About 2-[[2-methylsulfanyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile

2-[[2-methylsulfanyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile (PubChem CID 2804246) has the molecular formula C12H8F3N3S and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[[2-methylsulfanyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-methylsulfanyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile
PubChem CID2804246
Molecular FormulaC12H8F3N3S
Molecular Weight283.28 g/mol
Exact Mass283.04
IUPAC Name2-[[2-methylsulfanyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESCSc1ccc(C(F)(F)F)cc1NC=C(C#N)C#N
InChIInChI=1S/C12H8F3N3S/c1-19-11-3-2-9(12(13,14)15)4-10(11)18-7-8(5-16)6-17/h2-4,7,18H,1H3
InChIKeyKFNUJRDJXUMFIC-UHFFFAOYSA-N
XLogP3.77
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.77
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-methylsulfanyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-methylsulfanyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile (CID 2804246) is 2-[[2-methylsulfanyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-methylsulfanyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-methylsulfanyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile is CSc1ccc(C(F)(F)F)cc1NC=C(C#N)C#N.
What is the InChIKey of 2-[[2-methylsulfanyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The InChIKey is KFNUJRDJXUMFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3S/c1-19-11-3-2-9(12(13,14)15)4-10(11)18-7-8(5-16)6-17/h2-4,7,18H,1H3.
What are the key properties of 2-[[2-methylsulfanyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile?
2-[[2-methylsulfanyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile has a molecular weight of 283.28 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methylsulfanyl-5-(trifluoromethyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 2804246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).