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116265-94-2 | 2(1H)-Pyrimidinethione, 1-(2-bromophenyl)-3,4-dihydro-4,4,6-trimethyl-
CAS No: 116265-94-2 Catalog No: AG000C30 MDL No:
Product Description
Catalog Number:
AG000C30
Chemical Name:
2(1H)-Pyrimidinethione, 1-(2-bromophenyl)-3,4-dihydro-4,4,6-trimethyl-
CAS Number:
116265-94-2
Molecular Formula:
C13H15BrN2S
Molecular Weight:
311.2406
IUPAC Name:
3-(2-bromophenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
InChI:
InChI=1S/C13H15BrN2S/c1-9-8-13(2,3)15-12(17)16(9)11-7-5-4-6-10(11)14/h4-8H,1-3H3,(H,15,17)
InChI Key:
KQAAANDEGMQURX-UHFFFAOYSA-N
SMILES:
S=C1NC(C)(C)C=C(N1c1ccccc1Br)C
Properties
Complexity:
351
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.014g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
311.241g/mol
Monoisotopic Mass:
310.014g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
47.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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