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Necrostatin-1

CAT: 0024-sc-200142ASize: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-200142ASize:100 mg
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CAS Number
4311-88-0

Chemical Information

Necrostatin-1

5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylidene-4-imidazolidinone is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.

CAS Number4311-88-0
PubChem CID2828334
IUPAC Name5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one
Molecular FormulaC13H13N3OS
Molecular Weight259.33
XLogP1.9
Topological Polar Surface Area80.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count18
Formal Charge0
Complexity373
SMILES
CN1C(=O)C(NC1=S)CC2=CNC3=CC=CC=C32
InChI
InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
InChIKey
TXUWMXQFNYDOEZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Necrostatin-1
CAS: 4311-88-0
CID: 2828334
Formula: C13H13N3OS
MW: 259.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight259.33
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass259.07793322
Monoisotopic Mass259.07793322
Topological Polar Surface Area80.2 Ų
Heavy Atom Count18
Formal Charge0
Complexity373
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TRC-N388550-10MGNecrostatin-1

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