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Home> Hot Product Listed D   > diethylthiourea
105355-27-9 structure

diethylthiourea

CAS No.:105355-27-9
Molecular Weight:356.4387
Molecular Formula:C7H13NS (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
Canonical Smiles
CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3
Properties
Melting Point
183-184 deg C
Boiling Point
637.7°Cat760mmHg
Vapour
3.03E-13mmHg at 25°C
Solubility
SLIGHTLY SOL IN WATER; SOL IN METHANOL, ETHER, ACETONE, BENZENE, & ETHYL ACETATE; INSOL IN GASOLINE.
Water solubility of 4555 mg/l (est)
Color/Form
BUFF SOLID
Spectral properties
IR: 11236 (Sadtler Research Laboratories Prism Collection)
UV: 2-41 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York)
NMR: 190 (Sadtler Research Laboratories Spectral Collection)
MASS: 280 (National Bureau of Standards EPA-NIH Mass Spectra Data Base, NSRDS-NBS-63)
Safety and Handling
Octanol/Water Partition Coefficient
log Kow= 0.57
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:356.4387g/mol
  • Molecular Formula:C7H13NS
  • Exact Mass:356.119463
  • Monoisotopic Mass:356.119463
  • Complexity:466
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:93.6
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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