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N-(((PHENYLAMINO)THIOXOMETHYL)AMINO)-N'-(((PHENYLAMINO)THIOXOMETHYL)AMINO)ETHANE-1,2-DIAMIDE structure

N-(((PHENYLAMINO)THIOXOMETHYL)AMINO)-N'-(((PHENYLAMINO)THIOXOMETHYL)AMINO)ETHANE-1,2-DIAMIDE

 
1. Names and Identifiers
1.1 Name
N-(((PHENYLAMINO)THIOXOMETHYL)AMINO)-N'-(((PHENYLAMINO)THIOXOMETHYL)AMINO)ETHANE-1,2-DIAMIDE
1.2 Synonyms
N-(((PHENYLAMINO)THIOXOMETHYL)AMINO)-N'-(((PHENYLAMINO)THIOXOMETHYL)AMINO)ETHANE-1,2-DIAMIDE;
1.3 CAS No.
33371-71-0
1.4 CID
1549353
1.5 Molecular Formula
C16H16N6O2S2
1.6 Inchi
InChI=1S/C16H16N6O2S2/c23-13(19-21-15(25)17-11-7-3-1-4-8-11)14(24)20-22-16(26)18-12-9-5-2-6-10-12/h1-10H,(H,19,23)(H,20,24)(H2,17,21,25)(H2,18,22,26)
1.7 InChkey
PRMYDHXIMVQHMP-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)NC(=S)NNC(=O)C(=O)NNC(=S)NC2=CC=CC=C2
1.9 Isomers Smiles
C1=CC=C(C=C1)NC(=S)NNC(=O)C(=O)NNC(=S)NC2=CC=CC=C2
2. NMR Spectrum
13C NMR : Predict  
1H NMR : Predict  
3. Synthesis Route
33371-71-0Total: 1 Synthesis Route
 
996-98-5
996-98-5 79 Suppliers
 
103-72-0
103-72-0 43 Suppliers
 
33371-71-0
33371-71-0 1 Suppliers
4. Precursor and Product
precursor:
5. Computed Properties
  • Molecular Weight:388.464g/mol
  • Molecular Formula:C16H16N6O2S2
  • Compound Is Canonicalized:True
  • Exact Mass:3.3
  • XLogP3-AA:388.07761612
  • Monoisotopic Mass:388.07761612
  • Complexity:473
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:171
  • Heavy Atom Count::26
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint:AAADceB7sABgAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQYAAAACAiBkAAxwILiAACMACVSUACCAAAhAgseqACAZIiIYCLAkZGEIAhwkAJIyCcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Toltal 1 Suppliers View more
Tel: Update Time:2019/11/25
7. Realated Product Infomation
 
 
 
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