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126838-07-1 | Pyrimidinium, 1-amino-4-(4-methylphenyl)-2-(methylthio)-, iodide (1:1)
CAS No: 126838-07-1 Catalog No: AG000TC6 MDL No:
Product Description
Catalog Number:
AG000TC6
Chemical Name:
Pyrimidinium, 1-amino-4-(4-methylphenyl)-2-(methylthio)-, iodide (1:1)
CAS Number:
126838-07-1
Molecular Formula:
C12H14IN3S
Molecular Weight:
359.2291
IUPAC Name:
4-(4-methylphenyl)-2-methylsulfanylpyrimidin-1-ium-1-amine;iodide
InChI:
InChI=1S/C12H14N3S.HI/c1-9-3-5-10(6-4-9)11-7-8-15(13)12(14-11)16-2;/h3-8H,13H2,1-2H3;1H/q+1;/p-1
InChI Key:
DERPTESPDQRPTQ-UHFFFAOYSA-M
SMILES:
CSc1nc(cc[n+]1N)c1ccc(cc1)C.[I-]
Properties
Complexity:
216
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
358.995g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
359.229g/mol
Monoisotopic Mass:
358.995g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
68.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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