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89000-14-6 | 2,4(1H,3H)-Pyrimidinedione, 5-[[[4-(butylthio)phenyl]thio]methyl]-
CAS No: 89000-14-6 Catalog No: AG00455H MDL No:
Product Description
Catalog Number:
AG00455H
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 5-[[[4-(butylthio)phenyl]thio]methyl]-
CAS Number:
89000-14-6
Molecular Formula:
C15H18N2O2S2
Molecular Weight:
322.4456
IUPAC Name:
5-[(4-butylsulfanylphenyl)sulfanylmethyl]-1H-pyrimidine-2,4-dione
InChI:
InChI=1S/C15H18N2O2S2/c1-2-3-8-20-12-4-6-13(7-5-12)21-10-11-9-16-15(19)17-14(11)18/h4-7,9H,2-3,8,10H2,1H3,(H2,16,17,18,19)
InChI Key:
UHKXBMISSWHXLI-UHFFFAOYSA-N
SMILES:
CCCCSc1ccc(cc1)SCc1c[nH]c(=O)[nH]c1=O
Properties
Complexity:
405
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
322.081g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
322.441g/mol
Monoisotopic Mass:
322.081g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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