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104121-48-4 | Urea,N-1,2-benzisothiazol-3-yl-N'-(1,1-dimethylethyl)-
CAS No: 104121-48-4 Catalog No: AG007EQS MDL No:
Product Description
Catalog Number:
AG007EQS
Chemical Name:
Urea,N-1,2-benzisothiazol-3-yl-N'-(1,1-dimethylethyl)-
CAS Number:
104121-48-4
Molecular Formula:
C12H15N3OS
Molecular Weight:
249.3320
IUPAC Name:
1-(1,2-benzothiazol-3-yl)-3-tert-butylurea
InChI:
InChI=1S/C12H15N3OS/c1-12(2,3)14-11(16)13-10-8-6-4-5-7-9(8)17-15-10/h4-7H,1-3H3,(H2,13,14,15,16)
InChI Key:
HPKBGEICVHCQJH-UHFFFAOYSA-N
SMILES:
O=C(NC(C)(C)C)Nc1nsc2c1cccc2
Properties
Complexity:
290
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:
2
Topological Polar Surface Area:
82.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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