3-[(7-Amino-4-Chloro-1-Oxo-1H-Isochromen-3-Yl)Oxy]Propyl Carbamimidothioate

Molecule SVG Image

Properties Simple | Detailed

Formula C13H14ClN3O3S
IUPAC Name 2-[3-(7-amino-4-chloro-1-oxo-isochromen-3-yl)oxypropyl]isothiourea
Molecular Mass 327.787 g·mol−1
Heat of Formation -298.4 ± 16.7 kJ·mol−1
Dipole Moment 2.57 ± 1.08 D
Volume 355.61 Å 3
Surface Area 332.76 Å 2
HOMO Energy -8.38 ± 0.55 eV
LUMO Energy -0.90 ± eV
Point Group Symmetry C1
Synonyms
  • 3-((7-amino-4-chloro-1-oxo-1h-2-benzopyran-3-yl)oxy)propyl carbamimidothioate
  • 3-(7-amino-4-chloro-1-oxo-isochromen-3-yl)oxypropylsulfanylformamidine
  • 3-(7-amino-4-chloro-1-oxo-isochromen-3-yl)oxypropylsulfanylmethanimidamide
  • 3-(7-amino-4-chloro-1-oxoisochromen-3-yl)oxypropylsulfanylmethanimidamide
  • 7-amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin
  • [3-(7-amino-4-chloro-1-keto-isochromen-3-yl)oxypropylthio]formamidine
  • [3-[(7-amino-4-chloro-1-oxo-3-isochromenyl)oxy]propylthio]formamidine
  • acitic
  • carbamimidothioic acid, 3-((7-amino-4-chloro-1-oxo-1h-2-benzopyran-3-yl)oxy)propyl ester
CAS Number(s)
  • 113251-07-3
InChIKey IYKLQEMQEGWXOQ-UHFFFAOYSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C Cl H O N S