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104121-45-1 | Urea,N-1,2-benzisothiazol-3-yl-N'-propyl-
CAS No: 104121-45-1 Catalog No: AG0084WQ MDL No:
Product Description
Catalog Number:
AG0084WQ
Chemical Name:
Urea,N-1,2-benzisothiazol-3-yl-N'-propyl-
CAS Number:
104121-45-1
Molecular Formula:
C11H13N3OS
Molecular Weight:
235.3054
IUPAC Name:
1-(1,2-benzothiazol-3-yl)-3-propylurea
InChI:
InChI=1S/C11H13N3OS/c1-2-7-12-11(15)13-10-8-5-3-4-6-9(8)16-14-10/h3-6H,2,7H2,1H3,(H2,12,13,14,15)
InChI Key:
BXDOHQPDTCTYJG-UHFFFAOYSA-N
SMILES:
CCCNC(=O)Nc1nsc2c1cccc2
Properties
Complexity:
249
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:
3
Topological Polar Surface Area:
82.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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