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104121-47-3 | Urea,N-1,2-benzisothiazol-3-yl-N'-butyl-
CAS No: 104121-47-3 Catalog No: AG007WJ9 MDL No:
Product Description
Catalog Number:
AG007WJ9
Chemical Name:
Urea,N-1,2-benzisothiazol-3-yl-N'-butyl-
CAS Number:
104121-47-3
Molecular Formula:
C12H15N3OS
Molecular Weight:
249.3320
IUPAC Name:
1-(1,2-benzothiazol-3-yl)-3-butylurea
InChI:
InChI=1S/C12H15N3OS/c1-2-3-8-13-12(16)14-11-9-6-4-5-7-10(9)17-15-11/h4-7H,2-3,8H2,1H3,(H2,13,14,15,16)
InChI Key:
KETPEDRTSXCYFB-UHFFFAOYSA-N
SMILES:
CCCCNC(=O)Nc1nsc2c1cccc2
Properties
Complexity:
262
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.094g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
249.332g/mol
Monoisotopic Mass:
249.094g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
82.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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