sales@angenesci.com
Login | Register
logo
Structures Search
Home Other Building Blocks Benzamide, 4-isothiocyanato-

Benzamide, 4-isothiocyanato-

CAS No.:
158756-25-3
Catalog Number:
AG001QU0
Molecular Formula:
C8H6N2OS
Molecular Weight:
178.2110
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
Product Description
Catalog Number:
AG001QU0
Chemical Name:
Benzamide, 4-isothiocyanato-
CAS Number:
158756-25-3
Molecular Formula:
C8H6N2OS
Molecular Weight:
178.2110
MDL Number:
MFCD11131115
IUPAC Name:
4-isothiocyanatobenzamide
InChI:
InChI=1S/C8H6N2OS/c9-8(11)6-1-3-7(4-2-6)10-5-12/h1-4H,(H2,9,11)
InChI Key:
JEOVSZUEMCUDSC-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1)C(=O)N
Properties
Complexity:
215  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.02g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
178.209g/mol
Monoisotopic Mass:
178.02g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
87.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9  
Literature
Title Journal
Carbonic anhydrase inhibitors: synthesis and inhibition of cytosolic/tumor-associated carbonic anhydrase isozymes I, II, and IX with sulfonamides derived from 4-isothiocyanato-benzolamide. Bioorganic & medicinal chemistry letters 20041206
Properties