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89570-45-6 | Urea, N'-[4-(2-benzothiazolylthio)phenyl]-N,N-dimethyl-
CAS No: 89570-45-6 Catalog No: AG003Z9K MDL No:
Product Description
Catalog Number:
AG003Z9K
Chemical Name:
Urea, N'-[4-(2-benzothiazolylthio)phenyl]-N,N-dimethyl-
CAS Number:
89570-45-6
Molecular Formula:
C16H15N3OS2
Molecular Weight:
329.4398
IUPAC Name:
3-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-1,1-dimethylurea
InChI:
InChI=1S/C16H15N3OS2/c1-19(2)15(20)17-11-7-9-12(10-8-11)21-16-18-13-5-3-4-6-14(13)22-16/h3-10H,1-2H3,(H,17,20)
InChI Key:
SJPZQYFGIAWWAG-UHFFFAOYSA-N
SMILES:
O=C(N(C)C)Nc1ccc(cc1)Sc1nc2c(s1)cccc2
Properties
Complexity:
386
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
329.066g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
329.436g/mol
Monoisotopic Mass:
329.066g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
98.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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