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113848-42-3 | 4(3H)-Pyrimidinethione, 3-butyl-2,6-diphenyl-
CAS No: 113848-42-3 Catalog No: AG0009WH MDL No:
Product Description
Catalog Number:
AG0009WH
Chemical Name:
4(3H)-Pyrimidinethione, 3-butyl-2,6-diphenyl-
CAS Number:
113848-42-3
Molecular Formula:
C20H20N2S
Molecular Weight:
320.4512
IUPAC Name:
3-butyl-2,6-diphenylpyrimidine-4-thione
InChI:
InChI=1S/C20H20N2S/c1-2-3-14-22-19(23)15-18(16-10-6-4-7-11-16)21-20(22)17-12-8-5-9-13-17/h4-13,15H,2-3,14H2,1H3
InChI Key:
MSWTVTALPJPFPL-UHFFFAOYSA-N
SMILES:
CCCCn1c(=S)cc(nc1c1ccccc1)c1ccccc1
Properties
Complexity:
468
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
320.135g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
320.454g/mol
Monoisotopic Mass:
320.135g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
47.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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