2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylamino]methylidene]propanedinitrile

C12H9F3N4S — CID 2800621

IUPAC2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylamino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNCCSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H9F3N4S/c13-12(14,15)10-1-2-11(19-8-10)20-4-3-18-7-9(5-16)6-17/h1-2,7-8,18H,3-4H2
InChIKeyOUDDBLWNKBRZIZ-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.71
Rot. Bonds5

About 2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylamino]methylidene]propanedinitrile

2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylamino]methylidene]propanedinitrile (PubChem CID 2800621) has the molecular formula C12H9F3N4S and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylamino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylamino]methylidene]propanedinitrile
PubChem CID2800621
Molecular FormulaC12H9F3N4S
Molecular Weight298.29 g/mol
Exact Mass298.05
IUPAC Name2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylamino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNCCSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H9F3N4S/c13-12(14,15)10-1-2-11(19-8-10)20-4-3-18-7-9(5-16)6-17/h1-2,7-8,18H,3-4H2
InChIKeyOUDDBLWNKBRZIZ-UHFFFAOYSA-N
XLogP2.71
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylamino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylamino]methylidene]propanedinitrile (CID 2800621) is 2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylamino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylamino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylamino]methylidene]propanedinitrile is N#CC(C#N)=CNCCSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylamino]methylidene]propanedinitrile?
The InChIKey is OUDDBLWNKBRZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4S/c13-12(14,15)10-1-2-11(19-8-10)20-4-3-18-7-9(5-16)6-17/h1-2,7-8,18H,3-4H2.
What are the key properties of 2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylamino]methylidene]propanedinitrile?
2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylamino]methylidene]propanedinitrile has a molecular weight of 298.29 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethylamino]methylidene]propanedinitrile is sourced from PubChem (CID 2800621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).