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[ CAS No. 16420-13-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 16420-13-6
Chemical Structure| 16420-13-6
Structure of 16420-13-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 16420-13-6 ]

CAS No. :16420-13-6 MDL No. :MFCD00004919
Formula : C3H6ClNS Boiling Point : -
Linear Structure Formula :(CH3)2NCSCl InChI Key :PHWISQNXPLXQRU-UHFFFAOYSA-N
M.W : 123.60 Pubchem ID :27871
Synonyms :
Chemical Name :Dimethylthiocarbamoylchloride

Calculated chemistry of [ 16420-13-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.02
TPSA : 35.33 ?2

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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.07
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 1.33
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.41
Solubility : 4.81 mg/ml ; 0.0389 mol/l
Class : Very soluble
Log S (Ali) : -1.73
Solubility : 2.33 mg/ml ; 0.0188 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.71
Solubility : 23.9 mg/ml ; 0.193 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 16420-13-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H302-H314-H317 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 16420-13-6 ]

* 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.

  • Downstream synthetic route of [ 16420-13-6 ]

[ 16420-13-6 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 605-32-3 ]
  • [ 16420-13-6 ]
  • [ 2951-23-7 ]
  • 2
  • [ 6812-16-4 ]
  • [ 16420-13-6 ]
  • [ 88791-22-4 ]
  • 3
  • [ 5985-24-0 ]
  • [ 16420-13-6 ]
  • [ 1026002-47-0 ]
  • 4
  • [ 39224-65-2 ]
  • [ 16420-13-6 ]
  • dimethyl-thiocarbamic acid <i>O</i>-(4,5-dichloro-2-nitro-phenyl) ester [ No CAS ]
  • 5
  • [ 10323-39-4 ]
  • [ 16420-13-6 ]
  • [ 1219832-24-2 ]
YieldReaction ConditionsOperation in experiment
Example 22N-{4-[7-tert-Butyl-5-(2-oxo-1,2-dihydro-pyridin-3-yl)-benzo[b]thiophene-3-carbonyl]-morpholin-2-ylmethyl}-methanesulfonamide (112) step 1 -The neat thiocarbamate 102a (9.2 g, prepared by acylation of 2-tert-butyl-4-bromo-phenol with N,N-dimethyl thiocarbamoyl chloride) was heated with a heat gun for 20 min. (At 20 min extraneous peaks began to be detectable by TLC). The reactant was cooled and purified by SiO2 chromatography (Analogix, 80 g) eluting with an EtOAc/hexane gradient to afford 4.6 g (50%) of 102b as a light brown solid.
  • 6
  • [ 22717-55-1 ]
  • [ 16420-13-6 ]
  • [ 115768-61-1 ]
YieldReaction ConditionsOperation in experiment
With 1,4-diaza-bicyclo[2.2.2]octane; In N,N-dimethyl-formamide; at 20℃; for 20h; b) 4-Chloro-2-dimethylthiocarbamoyloxy-benzoic acid methyl ester [0331] To a mixture of the above ester (6.48 g, 34.7 mmol) in DMF (40 mL) was added DABCO (11.6 g, 104 mmol) and dimethylthiocarbamoyl chloride (4.5 g, 36.5 mmol). The resultant mixture was stirred at rt for 20 h and poured into EtOAc / I N HCl aq solution. Organic phase was washed with 1 N HCl solution, saturated NaHCO3 solution and brine. It was filtered, dried over Na2SO4, filtered and concentrated to provide the title compound (8.86 g) as pale yellow solid. 1H NMR (200 MHz, CDCl3): delta (ppm) = 7.93 (d, J = 8.2 Hz, 1 H), 7.28 (dd, J = 8.5, 2.2 Hz, 1 H), 7.13 (d, J = 2.0 Hz, 1 H). 3.83 (s, 3 H), 3.46 (s, 3 H), 3.38 (s, 3 H).
  • 7
  • [ 1139-52-2 ]
  • [ 16420-13-6 ]
  • [ 2455-14-3 ]
  • [ 128-38-1 ]
  • [ 1569938-94-8 ]
  • 8
  • [ 16420-13-6 ]
  • [ 939-69-5 ]
  • O-(2-cyanobenzo[d]thiazol-6-yl)dimethylcarbamothioate [ No CAS ]
  • 9
  • [ 95-54-5 ]
  • [ 16420-13-6 ]
  • [ 2851-13-0 ]
YieldReaction ConditionsOperation in experiment
88% With pyridine; copper(l) iodide; sodium hydroxide; at 60℃; for 0.166667h;Microwave irradiation; Green chemistry; Add 1 mmol of o-phenylenediamine to the reaction vessel.Add 0.05 mmol of cuprous iodide sequentially.1 mmol of sodium hydroxide, N,N-dimethylaminothioformyl chloride 2.5 mmol,3 ml pyridine.Heated to 60 C at 120 W in a microwave reactorContinuous reaction for 10 min.After the reaction is completed, it is cooled to room temperature.Concentrated under reduced pressure,The product is purified by column chromatography.A white solid was obtained in 88% yield.
87% With iron(III) chloride; caesium carbonate; In tetrahydrofuran; at 60℃; for 5.0h;Green chemistry; Add 1 mmol of o-phenylenediamine to the reaction vessel.Add 0.1 mmol of ferric chloride in sequence,Cesium carbonate 1 mmol,N,N-dimethylaminothioformyl chloride 2.5 mmol,3 ml of tetrahydrofuran. Heat to 60 C for 5 h. After the reaction is completed, it is cooled to room temperature.Concentrated under reduced pressure, the product was purified by column chromatography.A white solid was obtained in a yield of 87%.
  • 10
  • [ 72955-97-6 ]
  • [ 16420-13-6 ]
  • O-(5-fluoro-2-methoxyphenyl)-N,N-dimethylthiocarbamate [ No CAS ]
  • 11
  • [ 5369-19-7 ]
  • [ 16420-13-6 ]
  • [ 611226-35-8 ]
YieldReaction ConditionsOperation in experiment
In toluene; for 5h;Reflux; General procedure: Taking the synthesis of 18 3-(trifluoromethyl)phenyl 1-isothiocyanate as an example, 19 3-(trifluoromethyl)aniline (2.38g, 14.77mmol, 1 eqv) and 20 dimethylamino thiocarbonyl chloride (1.92g, 15.50mmol, 1.05 eqv) were added in dry 21 toluene (20mL) at room temperature, and then the reaction mixture was refluxed for 5h. After the reaction mixture was cooled down to room temperature, the solid dimethylamine hydrochloride was filtered off, and the collected toluene fraction was removed under reduced pressure. Colorless oil (2.55g, 85%) was obtained and used in the next step without additional purification. The other aromatic isothiocyanates were synthesized in the same way.
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