ChemSpider 2D Image | Tiotidine | C10H16N8S2

Tiotidine

  • Molecular FormulaC10H16N8S2
  • Average mass312.418 Da
  • Monoisotopic mass312.093933 Da
  • ChemSpider ID45601

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(2-{[(2-Carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanyl}ethyl)-2-cyan-3-methylguanidin [German] [ACD/IUPAC Name]
1-(2-{[(2-Carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanyl}ethyl)-2-cyano-3-methylguanidine [ACD/IUPAC Name]
1-(2-{[(2-Carbamimidamido-1,3-thiazol-4-yl)méthyl]sulfanyl}éthyl)-2-cyano-3-méthylguanidine [French] [ACD/IUPAC Name]
2-cyano-1-{2-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]ethyl}-3-methylguanidine
69014-14-8 [RN]
Guanidine, N-cyano-N'-[2-[[[2-[(diaminomethylene)amino]-4-thiazolyl]methyl]thio]ethyl]-N''-methyl- [ACD/Index Name]
Tiotidine
(tiotidine) 4-[2-methylamino(cyanoimino)methylaminoethylsulfanylmethyl]-1,3-thiazol-2-yliminomethanediamine
[3H]tiotidine
[3H]-tiotidine
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EZU9AIZ69M [DBID]
ICI-125211 [DBID]
NCGC00024808-01 [DBID]
Tocris-0826 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold with the permission of AstraZeneca UK Ltd. Tocris Bioscience 826

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 826
      Histamine H2 Receptors Tocris Bioscience 826
      Histamine Receptors Tocris Bioscience 826
      Potent histamine H2-receptor antagonist with negligible activity against H1- and H3- receptors. Tocris Bioscience 0826, 826
      Potent, selective H2 antagonist Tocris Bioscience 0826, 826

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 543.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.5±32.9 °C
Index of Refraction: 1.728
Molar Refractivity: 82.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.55
ACD/LogD (pH 5.5): -1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.88
Polar Surface Area: 191 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 69.1±7.0 dyne/cm
Molar Volume: 207.2±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-010  (Modified Grain method)
    Subcooled liquid VP: 4.67E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  826.9
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.640E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -22.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5988
   Biowin2 (Non-Linear Model)     :   0.1935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5088  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1655
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7057
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.23E-006 Pa (4.67E-008 mm Hg)
  Log Koa (Koawin est  ): 23.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.482 
       Octanol/air (Koa) model:  5.55E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.5822 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.582E+004
      Log Koc:  4.412 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.291 (BCF = 1.954)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.904E+020  hours   (2.044E+019 days)
    Half-Life from Model Lake :  5.35E+021  hours   (2.229E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.95e-016       1.87         1000       
   Water     36.6            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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