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AIDS108435 - Compound Summary (CID 486313)

Depositor-Supplied Synonyms: (Total: 4)
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AIDS108435
AIDS-108435
2-Amino-6-arylthiobenzonitrile deriv. 1h
6-Amino-2-(2-chlorophenylthio)benzenecarbonitrile


Properties Computed from Structure:
Molecular Weight260.74196 [g/mol]
Molecular FormulaC13H9ClN2S
XLogP3-AA4.2
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count2
Exact Mass260.017497
MonoIsotopic Mass260.017497
Topological Polar Surface Area49.8
Heavy Atom Count17
Formal Charge0
Complexity301
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 2-amino-6-(2-chlorophenyl)sulfanylbenzonitrile
Canonical SMILES: C1=CC=C(C(=C1)SC2=CC=CC(=C2C#N)N)Cl
InChI: InChI=1S/C13H9ClN2S/c14-10-4-1-2-6-13(10)17-12-7-3-5-11(16)9(12)8-15/h1-
7H,16H2
InChIKey: ICAGMNDXSMYTTM-UHFFFAOYSA-N


Compound Information:
CID 486313   
Create Date: 2005-08-01


Similar Compounds: 15 Links
Similar Conformers: 80 Links    View Conformers


Substance Information:
Substances: 5 Links

Category: [for same structure substances]
Biological Properties: 3 Links
   BindingDB ( 1 )
SID 8031571 - External ID: 1738
   DiscoveryGate ( 1 )
SID 10310776 - External ID: 486313
   NIAID ( 1 )
SID 645642 - External ID: 108435

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 15441404 - External ID: 00792928

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 38675802 - External ID: 426364
     

2D

3D
Compound ID486313
Molecular Weight260.74196 [g/mol]
Molecular FormulaC13H9ClN2S
XLogP3-AA4.2
H-Bond Donor1
H-Bond Acceptor2


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