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104121-46-2 | Urea,N-1,2-benzisothiazol-3-yl-N'-(1-methylethyl)-
CAS No: 104121-46-2 Catalog No: AG007EQT MDL No:
Product Description
Catalog Number:
AG007EQT
Chemical Name:
Urea,N-1,2-benzisothiazol-3-yl-N'-(1-methylethyl)-
CAS Number:
104121-46-2
Molecular Formula:
C11H13N3OS
Molecular Weight:
235.3054
IUPAC Name:
1-(1,2-benzothiazol-3-yl)-3-propan-2-ylurea
InChI:
InChI=1S/C11H13N3OS/c1-7(2)12-11(15)13-10-8-5-3-4-6-9(8)16-14-10/h3-7H,1-2H3,(H2,12,13,14,15)
InChI Key:
ZQDLUIVPNYPINN-UHFFFAOYSA-N
SMILES:
CC(NC(=O)Nc1nsc2c1cccc2)C
Properties
Complexity:
260
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.078g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
235.305g/mol
Monoisotopic Mass:
235.078g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
82.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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