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Home> Hot Product Listed T   > T6568898
410545-38-9 structure

T6568898

Iupac Name:1,2,5-thiadiazepane 1,1-dioxide
CAS No.:410545-38-9
Molecular Weight:150.196
Molecular Formula:C20H29N3O3 (isomer)
Names and Identifiers
Synonyms

5-{[(1-benzyl-1h-pyrazol-4-yl)methyl]amino}-3-chloro-1,2-thiazole-4-carbonitrile MCULE-4901107771 MOLPORT-009-078-051 Z645238836 ZINC44976272

Inchi
InChI=1S/C4H10N2O2S/c7-9(8)4-3-5-1-2-6-9/h5-6H,1-4H2
InChkey
XDQLPJWKJFFSFI-UHFFFAOYSA-N
Canonical Smiles
C1CNS(=O)(=O)CCN1
Computational chemical data
  • Molecular Weight:150.196g/mol
  • Molecular Formula:C20H29N3O3
  • Compound Is Canonicalized:True
  • Exact Mass:150.046
  • Monoisotopic Mass:150.046
  • Complexity:170
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:66.6A^2
  • Heavy Atom Count:9
  • 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: AAADccBjMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAABYAAAAAAAAAAHAQQQAAAAADFQASAAALAAAIA AAAAAHBAAAAAAAAAAIAIAAAAQAAAAAAQAAAAEACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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