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Home Nitriles 4-Isothiazolecarbonitrile, 3-methyl-5-(phenylamino)-

4-Isothiazolecarbonitrile, 3-methyl-5-(phenylamino)-

CAS No.:
91093-88-8
Catalog Number:
AG00IGHC
Molecular Formula:
C11H9N3S
Molecular Weight:
215.2743
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Product Description
Catalog Number:
AG00IGHC
Chemical Name:
4-Isothiazolecarbonitrile, 3-methyl-5-(phenylamino)-
CAS Number:
91093-88-8
Molecular Formula:
C11H9N3S
Molecular Weight:
215.2743
MDL Number:
MFCD06244777
IUPAC Name:
5-anilino-3-methyl-1,2-thiazole-4-carbonitrile
InChI:
InChI=1S/C11H9N3S/c1-8-10(7-12)11(15-14-8)13-9-5-3-2-4-6-9/h2-6,13H,1H3
InChI Key:
JOPGWNWRNVAFPC-UHFFFAOYSA-N
SMILES:
N#Cc1c(snc1C)Nc1ccccc1
Properties
Complexity:
254  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
215.052g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
215.274g/mol
Monoisotopic Mass:
215.052g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
77A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties