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Amoscanate

CAT: 0926-AA183407-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-AA183407-02Size:2 mg
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CAS Number
26328-53-0
Smiles
O=N (=O) C1=CC=C (C=C1) NC2=CC=C (N=C=S) C=C2
Molecular Formula
C13H9N3O2S
Molecular Weight
271.3 g/mol
Controlled
No

Chemical Information

Amoscanate

Amoscanate is an isothiocyanate that is phenyl isothiocyanate in which the hydrogen at the para- position has been replaced by a 4-nitroanilinyl group. It has a role as a schistosomicide drug. It is a C-nitro compound, a secondary amino compound and an isothiocyanate. It is functionally related to a diphenylamine.

CAS Number26328-53-0
PubChem CID33488
IUPAC Name4-isothiocyanato-N-(4-nitrophenyl)aniline
Molecular FormulaC13H9N3O2S
Molecular Weight271.30
XLogP5.2
Topological Polar Surface Area102
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count19
Formal Charge0
Complexity349
SMILES
C1=CC(=CC=C1NC2=CC=C(C=C2)[N+](=O)[O-])N=C=S
InChI
InChI=1S/C13H9N3O2S/c17-16(18)13-7-5-12(6-8-13)15-11-3-1-10(2-4-11)14-9-19/h1-8,15H
InChIKey
DKVNAGXPRSYHLB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Amoscanate
CAS: 26328-53-0
CID: 33488
Formula: C13H9N3O2S
MW: 271.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight271.30
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass271.04154771
Monoisotopic Mass271.04154771
Topological Polar Surface Area102 Ų
Heavy Atom Count19
Formal Charge0
Complexity349
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA2133-50Amoscanate

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