5'-({[4-Chloro-3-(Trifluoromethyl)Phenyl]Carbamothioyl}Amino)-5'-Deoxythymidine

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Properties Simple | Detailed

Formula C18H18ClF3N4O4S
IUPAC Name 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2r,3s,5s)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]thiourea
Molecular Mass 478.873 g·mol−1
Heat of Formation -1240.1 ± 16.7 kJ·mol−1
Dipole Moment 6.57 ± 1.08 D
Volume 494.02 Å 3
Surface Area 428.0 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy 1.87 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[(2r,3s,5s)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-tetrahydrofuranyl]methyl]thiourea
  • 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[(2r,3s,5s)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl]thiourea
  • 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[(2r,3s,5s)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]thiourea
  • 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[(2r,3s,5s)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl]thiourea
InChIKey IJDGQXGQAWBJEG-MJBXVCDLSA-N
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