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[ CAS No. 1450-85-7 ] {[proInfo.proName]}

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Chemical Structure| 1450-85-7
Chemical Structure| 1450-85-7
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Product Details of [ 1450-85-7 ]

CAS No. :1450-85-7 MDL No. :MFCD00006073
Formula : C4H4N2S Boiling Point : -
Linear Structure Formula :- InChI Key :HBCQSNAFLVXVAY-UHFFFAOYSA-N
M.W : 112.15 Pubchem ID :1550489
Synonyms :

Calculated chemistry of [ 1450-85-7 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 29.42
TPSA : 60.77 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.98
Log Po/w (XLOGP3) : -1.11
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : -0.61
Log Po/w (SILICOS-IT) : 2.69
Consensus Log Po/w : 0.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.47
Solubility : 38.0 mg/ml ; 0.339 mol/l
Class : Very soluble
Log S (Ali) : 0.32
Solubility : 237.0 mg/ml ; 2.11 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.7
Solubility : 2.22 mg/ml ; 0.0198 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 1450-85-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1450-85-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 1450-85-7 ]
  • Downstream synthetic route of [ 1450-85-7 ]

[ 1450-85-7 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 102-52-3 ]
  • [ 598-52-7 ]
  • [ 1450-85-7 ]
YieldReaction ConditionsOperation in experiment
23% With potassium carbonate In ethanol; water EXAMPLE 4
2(1 H)-Pyrimidinethione, 1-methyl
To a stirred mixture of 1-methyl-2-thiourea (76.6 g, 0.85 mol) and malonaldehyde bis(dimethyl acetal) (126.8 g, 0.77 mol) in EtOH (1.5 L) was added 10 M HCI (76.6 mL, 0.77 mol) in one portion.
The resulting mixture was stirred at 25° C. for 18 h, then spin-evaporated in vacuo.
The residue was dissolved in H2O (1.25 L).
The solution was made alkaline by the portionwise addition of K2CO3 and extracted with CH2Cl2 (4*500 mL).
The combined extracts were dried over MgSO4 and spin-evaporated in vacuo to a solid.
The crude product was recrystallized from EtOH (600 mL) then dried to constant weight in vacuo at room temperature to give 22.9 g (23percent) of product; mp 186-188° C. (uncorrected).
An additional reaction was performed to give a total of 40.7 g.
23% With potassium carbonate In ethanol; water EXAMPLE 4
2(1H)-Pyrimidinethione, 1-methyl
To a stirred mixture of 1-methyl-2-thiourea (76.6 g, 0.85 mol) and malonaldehyde bis(dimethyl acetal) (126.8 g, 0.77 mol) in EtOH (1.5 L) was added 10 M HCI (76.6 mL, 0.77 mol) in one portion.
The resulting mixture was stirred at 25° C. for 18 h, then spin-evaporated in vacuo.
The residue was dissolved in H2O (1.25 L).
The solution was made alkaline by the portionwise addition of K2CO3 and extracted with CH2Cl2 (4*500 mL).
The combined extracts were dried over MgSO4 and spin-evaporated in vacuo to a solid.
The crude product was recrystallized from EtOH (600 mL) then dried to constant weight in vacuo at room temperature to give 22.9 g (23percent) of product; mp 186-188° C. (uncorrected).
An additional reaction was performed to give a total of 40.7 g.
Reference: [1] Patent: US2002/12639, 2002, A1,
[2] Patent: US6495125, 2002, B2,
  • 2
  • [ 84358-82-7 ]
  • [ 1450-85-7 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1982, vol. 14, p. 131 - 138
  • 3
  • [ 34899-98-4 ]
  • [ 17356-08-0 ]
  • [ 1450-85-7 ]
Reference: [1] Patent: US2778821, 1955, ,
[2] Patent: US2778821, 1955, ,
[3] Patent: DE951990, 1954, ,
[4] Patent: DE951990, 1954, ,
  • 4
  • [ 122-31-6 ]
  • [ 1450-85-7 ]
Reference: [1] Journal of the Chemical Society, 1959, p. 525,528
[2] Org. Synth. Coll. Vol. V, <1973> 703,
  • 5
  • [ 1722-12-9 ]
  • [ 17356-08-0 ]
  • [ 1450-85-7 ]
Reference: [1] Journal of the Chemical Society, 1951, p. 1218,1221
  • 6
  • [ 122-31-6 ]
  • [ 17356-08-0 ]
  • [ 1450-85-7 ]
Reference: [1] Zhurnal Obshchei Khimii, 1957, vol. 27, p. 1276,1279; engl. Ausg. S. 1360, 1362
  • 7
  • [ 10348-83-1 ]
  • [ 17356-08-0 ]
  • [ 1450-85-7 ]
Reference: [1] Patent: DE1001990, 1955, ,
  • 8
  • [ 15718-46-4 ]
  • [ 1450-85-7 ]
Reference: [1] Monatshefte fur Chemie, 1996, vol. 127, # 5, p. 495 - 504
[2] Journal of Heterocyclic Chemistry, 1996, vol. 33, # 3, p. 927 - 931
  • 9
  • [ 1450-85-7 ]
  • [ 77-78-1 ]
  • [ 823-09-6 ]
Reference: [1] Journal of the Chemical Society, 1952, p. 3716,3717
[2] Russian Journal of General Chemistry, 2010, vol. 80, # 12, p. 2572 - 2589
  • 10
  • [ 1450-85-7 ]
  • [ 98-80-6 ]
  • [ 7431-45-0 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 12, p. 4440 - 4448
[2] Advanced Synthesis and Catalysis, 2007, vol. 349, # 3, p. 448 - 452
  • 11
  • [ 1450-85-7 ]
  • [ 960-16-7 ]
  • [ 7431-45-0 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 14, p. 5118 - 5121
  • 12
  • [ 1450-85-7 ]
  • [ 2996-92-1 ]
  • [ 7431-45-0 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 14, p. 5118 - 5121
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