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Home> Hot Product Listed P   > PB-07858192
79313-75-0 structure

PB-07858192

CAS No.:79313-75-0
Molecular Weight:321.44432
Molecular Formula:C16H24N4OS (isomer)
Names and Identifiers
Synonyms

[(2-methoxyethyl)carbamoyl]methyl 5-ethyl-4-methylthiophene-2-carboxylate MOLPORT-035-747-032 Z18182308 ZINC10667141

Inchi
InChI=1/C14H23N7S/c1-10(5-12-6-16-8-19-12)21-14(15)17-3-4-22-7-13-11(2)18-9-20-13/h6,8-10H,3-5,7H2,1-2H3,(H,16,19)(H,18,20)(H3,15,17,21)/t10-/m1/s1
Canonical Smiles
CC1=C(N=CN1)CSCCN=C(N)NC(C)CC2=CN=CN2
Isomers Smiles
CC1=C(N=CN1)CSCCN=C(N)N[C@H](C)CC2=CN=CN2
Properties
Refractive Index
1.674
Computational chemical data
  • Molecular Weight:321.44432g/mol
  • Molecular Formula:C16H24N4OS
  • Exact Mass:321.173564
  • Monoisotopic Mass:321.173564
  • Complexity:352
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:133
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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