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123241-49-6 | Benzonitrile, 2-amino-6-(phenylthio)-
CAS No: 123241-49-6 Catalog No: AG000K89 MDL No:
Product Description
Catalog Number:
AG000K89
Chemical Name:
Benzonitrile, 2-amino-6-(phenylthio)-
CAS Number:
123241-49-6
Molecular Formula:
C13H10N2S
Molecular Weight:
226.2969
IUPAC Name:
2-amino-6-phenylsulfanylbenzonitrile
InChI:
InChI=1S/C13H10N2S/c14-9-11-12(15)7-4-8-13(11)16-10-5-2-1-3-6-10/h1-8H,15H2
InChI Key:
MPKFSGFZCBOCIQ-UHFFFAOYSA-N
SMILES:
N#Cc1c(cccc1N)Sc1ccccc1
Properties
Complexity:
264
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.056g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
226.297g/mol
Monoisotopic Mass:
226.056g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
75.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
Literature
| Title | Journal |
|---|---|
| QSAR models for 2-amino-6-arylsulfonylbenzonitriles and congeners HIV-1 reverse transcriptase inhibitors based on linear and nonlinear regression methods. | European journal of medicinal chemistry 20090501 |
| 2-Amino-6-arylsulfonylbenzonitriles as non-nucleoside reverse transcriptase inhibitors of HIV-1. | Journal of medicinal chemistry 20010607 |
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