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21004-34-2 | 2H-Thiopyrano[2,3-d]pyrimidine-2,4(3H)-dione, 1,5,6,7-tetrahydro-3-phenyl-
CAS No: 21004-34-2 Catalog No: AG002KJX MDL No:
Product Description
Catalog Number:
AG002KJX
Chemical Name:
2H-Thiopyrano[2,3-d]pyrimidine-2,4(3H)-dione, 1,5,6,7-tetrahydro-3-phenyl-
CAS Number:
21004-34-2
Molecular Formula:
C13H12N2O2S
Molecular Weight:
260.3116
IUPAC Name:
3-phenyl-1,5,6,7-tetrahydrothiopyrano[2,3-d]pyrimidine-2,4-dione
InChI:
InChI=1S/C13H12N2O2S/c16-12-10-7-4-8-18-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,17)
InChI Key:
YWZWCTZMWKVUBE-UHFFFAOYSA-N
SMILES:
O=c1[nH]c2SCCCc2c(=O)n1c1ccccc1
NSC Number:
112556
Properties
Complexity:
413
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.062g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
260.311g/mol
Monoisotopic Mass:
260.062g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
74.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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