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Home Nitriles 3-(2-Mercapto-benzoimidazol-1-yl)-propionitrile

3-(2-Mercapto-benzoimidazol-1-yl)-propionitrile

CAS No.:
56172-24-8
Catalog Number:
AG00IA12
Molecular Formula:
C10H9N3S
Molecular Weight:
203.2636
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Product Description
Catalog Number:
AG00IA12
Chemical Name:
3-(2-Mercapto-benzoimidazol-1-yl)-propionitrile
CAS Number:
56172-24-8
Molecular Formula:
C10H9N3S
Molecular Weight:
203.2636
MDL Number:
MFCD02679766
IUPAC Name:
3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanenitrile
InChI:
InChI=1S/C10H9N3S/c11-6-3-7-13-9-5-2-1-4-8(9)12-10(13)14/h1-2,4-5H,3,7H2,(H,12,14)
InChI Key:
ZTDPCQYRGYIUJZ-UHFFFAOYSA-N
SMILES:
N#CCCn1c(S)nc2c1cccc2
Properties
Complexity:
280  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.052g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
203.263g/mol
Monoisotopic Mass:
203.052g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
71.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1  
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