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89566-94-9 | 2(1H)-Pyrimidinethione, 5,6-dihydro-4-(4-pyridinyl)-6-(2-thienyl)-
CAS No: 89566-94-9 Catalog No: AG003ZBO MDL No:
Product Description
Catalog Number:
AG003ZBO
Chemical Name:
2(1H)-Pyrimidinethione, 5,6-dihydro-4-(4-pyridinyl)-6-(2-thienyl)-
CAS Number:
89566-94-9
Molecular Formula:
C13H11N3S2
Molecular Weight:
273.3765
IUPAC Name:
4-pyridin-4-yl-6-thiophen-2-yl-5,6-dihydro-1H-pyrimidine-2-thione
InChI:
InChI=1S/C13H11N3S2/c17-13-15-10(9-3-5-14-6-4-9)8-11(16-13)12-2-1-7-18-12/h1-7,11H,8H2,(H,16,17)
InChI Key:
SJDBJJXPFWEHGQ-UHFFFAOYSA-N
SMILES:
S=C1N=C(CC(N1)c1cccs1)c1ccncc1
Properties
Complexity:
350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
273.039g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
273.372g/mol
Monoisotopic Mass:
273.039g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
97.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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