2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedinitrile

C10H9N5OS — CID 1499116

IUPAC2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1nnsc1N1CCOCC1
InChIInChI=1S/C10H9N5OS/c11-6-8(7-12)5-9-10(17-14-13-9)15-1-3-16-4-2-15/h5H,1-4H2
InChIKeyIZEHRAPZACSYHN-UHFFFAOYSA-N
MW247.28 g/mol
LogP0.81
Rot. Bonds2

About 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedinitrile

2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedinitrile (PubChem CID 1499116) has the molecular formula C10H9N5OS and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedinitrile
PubChem CID1499116
Molecular FormulaC10H9N5OS
Molecular Weight247.28 g/mol
Exact Mass247.05
IUPAC Name2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1nnsc1N1CCOCC1
InChIInChI=1S/C10H9N5OS/c11-6-8(7-12)5-9-10(17-14-13-9)15-1-3-16-4-2-15/h5H,1-4H2
InChIKeyIZEHRAPZACSYHN-UHFFFAOYSA-N
XLogP0.81
TPSA85.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedinitrile (CID 1499116) is 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1nnsc1N1CCOCC1.
What is the InChIKey of 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedinitrile?
The InChIKey is IZEHRAPZACSYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5OS/c11-6-8(7-12)5-9-10(17-14-13-9)15-1-3-16-4-2-15/h5H,1-4H2.
What are the key properties of 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedinitrile?
2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedinitrile has a molecular weight of 247.28 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-morpholin-4-ylthiadiazol-4-yl)methylidene]propanedinitrile is sourced from PubChem (CID 1499116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).