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157254-60-9 | Carbamimidothioic acid, C,C'-(1,4-phenylenedi-2,1-ethanediyl) ester, hydrobromide (1:2)
CAS No: 157254-60-9 Catalog No: AG001PBA MDL No:MFCD00792602
Product Description
Catalog Number:
AG001PBA
Chemical Name:
Carbamimidothioic acid, C,C'-(1,4-phenylenedi-2,1-ethanediyl) ester, hydrobromide (1:2)
CAS Number:
157254-60-9
Molecular Formula:
C12H20Br2N4S2
Molecular Weight:
444.2520
MDL Number:
MFCD00792602
IUPAC Name:
2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;dihydrobromide
InChI:
InChI=1S/C12H18N4S2.2BrH/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16;;/h1-4H,5-8H2,(H3,13,14)(H3,15,16);2*1H
InChI Key:
YRRYHMLYGVNPBW-UHFFFAOYSA-N
SMILES:
NC(=N)SCCc1ccc(cc1)CCSC(=N)N.Br.Br
Properties
Complexity:
247
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
443.948g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
444.248g/mol
Monoisotopic Mass:
441.95g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
150A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| Synthesis and characterization of a novel iNOS/Akt inhibitor Se,Se'-1,4-phenylenebis(1,2-ethanediyl)bisisoselenourea (PBISe)--against colon cancer. | Bioorganic & medicinal chemistry letters 20100315 |
| Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum. | Nature chemical biology 20091001 |
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