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CID641387 - Compound Summary (CID 641387)

Depositor-Supplied Synonyms: (Total: 4)
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CID641387
2,5-bis[(2-chloroethyl)thio]-1,3,4-thiadiazole
1,3,4-thiadiazole, 2,5-bis[(2-chloroethyl)thio]-
InChI=1/C6H8N6S2Se2/c1-7-3-9-11-5(13-3)15-16-6-12-10-4(8-2)14-6/h1-2H3,(H,7,9)(H,8,10


Properties Computed from Structure:
Molecular Weight386.21792 [g/mol]
Molecular FormulaC6H8N6S2Se2
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count3
Exact Mass387.858229
MonoIsotopic Mass387.858229
Topological Polar Surface Area75.6
Heavy Atom Count16
Formal Charge0
Complexity203
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: N-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]diselanyl]-1,3,
4-thiadiazol-2-amine
Canonical SMILES: CNC1=NN=C(S1)[Se][Se]C2=NN=C(S2)NC
InChI: InChI=1S/C6H8N6S2Se2/c1-7-3-9-11-5(13-3)15-16-6-12-10-4(8-2)14-6/h1-2H3,
(H,7,9)(H,8,10)
InChIKey: PPJJQXUHSBNCAS-UHFFFAOYSA-N


Compound Information:
CID 641387   
Create Date: 2006-01-25


Similar Compounds: 3 Links


Substance Information:
Substances: 4 Links

Category: [for same structure substances]
Biological Properties: 2 Links
   DiscoveryGate ( 1 )
SID 24633708 - External ID: 641387
   NextBio ( 1 )
SID 50581151 - External ID: 641387

Physical Properties: 1 Link
   NMRShiftDB ( 1 )
SID 594082 - External ID: 10025030

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 43763365 - External ID: 556675
     

2D

3D
Compound ID641387
Molecular Weight386.21792 [g/mol]
Molecular FormulaC6H8N6S2Se2
H-Bond Donor2
H-Bond Acceptor6


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