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[ CAS No. 6160-65-2 ] {[proInfo.proName]}

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Chemical Structure| 6160-65-2
Chemical Structure| 6160-65-2
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Quality Control of [ 6160-65-2 ]

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Product Details of [ 6160-65-2 ]

CAS No. :6160-65-2 MDL No. :MFCD00005289
Formula : C7H6N4S Boiling Point : -
Linear Structure Formula :SC(N2C3H3)2 InChI Key :RAFNCPHFRHZCPS-UHFFFAOYSA-N
M.W : 178.21 Pubchem ID :80264
Synonyms :

Calculated chemistry of [ 6160-65-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.85
TPSA : 67.73 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.17
Log Po/w (XLOGP3) : 0.68
Log Po/w (WLOGP) : 0.76
Log Po/w (MLOGP) : -0.42
Log Po/w (SILICOS-IT) : 0.88
Consensus Log Po/w : 0.61

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.86
Solubility : 2.47 mg/ml ; 0.0139 mol/l
Class : Very soluble
Log S (Ali) : -1.68
Solubility : 3.73 mg/ml ; 0.0209 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.09
Solubility : 14.5 mg/ml ; 0.0815 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 6160-65-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P280-P301+P312+P330-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362+P364-P501 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6160-65-2 ]

* 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 [ 6160-65-2 ]

[ 6160-65-2 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 25475-67-6 ]
  • [ 6160-65-2 ]
  • [ 769960-94-3 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; N,N-dimethyl-formamide; at 65 - 70℃; for 1h; General Procedure A: Preparation of isothiocyanate 1,1 '-thiocarbonylimidazole (1.1 mmol) was added to a solution of amine (1 mmol) inTHF/DMF (2 mL, 1:1) and the reaction mixture was stirred at 65-70 0C for 1 h. The product thus formed, was used for further transformation without isolation.; Example 1; Synthesis of 2-(Isoquinolin-3-ylamino)-lH-benzimidazole-5-carboxylic acid benzothiazol-6- ylamide3-Isothiocyanatoisoquinoline was prepared from <strong>[25475-67-6]3-aminoisoquinoline</strong> (5 mmol) as described in general procedure A.The isothiocyanate from above was reacted with methyl 3,4-diaminobenzoate (5mmol) followed by cyclization using EDC as described in general procedure B to obtain 2- (Isoquinolin-3-ylamino)-lH-benzimidazole-5-carboxylic acid methyl ester. The ester was hydrolyzed to yield the corresponding carboxylic acid employing general procedure C. Benzothiazol-6-ylamine (0.25 mmol) was coupled with aforementioned carboxylic acid using HBTU employing general procedure D to provide 2-(Isoquinolm-3-ylammo)-lH- benzimidazole-5-carboxylic acid benzothiazol-6-ylamide. MS: m/z 437 (M+H)+.
  • 2
  • [ 25475-67-6 ]
  • [ 6160-65-2 ]
  • [ 927902-45-2 ]
YieldReaction ConditionsOperation in experiment
76% 0.618 g (3.47 mmol) N,N'-thiocarbonyldiimidazole was dissolved in 20 mL acetonitrile, and 0.500 g (3.47 mmol) isoquinoline-3-amine in the form of a suspension in 15 mL acetonitrile was added dropwise in portions. The clear orange solution which formed was stirred for 12 hr, whereupon a reddish precipitate formed. The intermediate product was directly reacted, without workup, with 0.535 g (6.940 mmol) ammonium acetate for 25 min at 85° C. in a CEM microwave (100 watts). The solvent was removed under vacuum. The residue was stirred in water, and the resulting precipitate was suctioned off and washed with water. For further purification the solid was taken up in 5 mL acetonitrile and combined with 50 mL diisopropyl ether. The precipitate was filtered again and dried in a vacuum drying oven at 40° C., resulting in the isolation of 0.540 g (2.647 mmol, 76percent) purified N-isoquinolin-3-yl-thiourea.ESI-MS [M+H+]=204.15 Calculated for C10H9N3S=203.27
  • 3
  • [ 441713-62-8 ]
  • [ 443-86-7 ]
  • [ 6160-65-2 ]
  • methyl [2-(3-fluoro-2-methylphenylamino)-7-fluoro-6-benzoxazolyl]acetate [ No CAS ]
  • 4
  • [ 6160-65-2 ]
  • [ 15992-83-3 ]
  • C12H9N5S [ No CAS ]
  • 5
  • [ 33024-60-1 ]
  • [ 6160-65-2 ]
  • 4-isothiocyanatotetrahydro-2H-pyran [ No CAS ]
YieldReaction ConditionsOperation in experiment
38% With triethylamine; In dichloromethane; at 0 - 20℃; for 2h; Step 1 : TEA(1.1 g, 10.87 mmol, 3.00 equiv) was added into a solution of l ,l'-thiocarbonyldiimidazole (1.28 g, 7.18 mmol, 2.00 equiv) and 4-aminotetrahydropyran hydrochloride (500 mg, 3.63 mmol, 1.00 equiv) in DCM (5 mL) at 0 °C. The reaction mixture was warmed to RT and stirred for 2 h at this temperature. The resulting solution was then diluted with 20 mL of water and extracted with 3x100 mL of DCM. The combined organic layers were dried (Na2S04) and concentrated under vacuum. The residue was purified on an Si02 column with ethyl acetate/petroleum ether (1 :3) to give 200 mg (38percent) of 48 as colorless oil. 'H-NMR (300MHz, CDC13) 83.98-3.87 (m, 3H), 3.60-3.53 (m, 2H), 2.06-1.97 (m, 2H), 1.89-1.79 (m, 2H).
  • 6
  • [ 6160-65-2 ]
  • [ 851983-85-2 ]
  • 3β-(1H-imidazole-1-thiocarboxylate)-17-(1H-benzimidazol-1-yl)androsta-5,16-diene [ No CAS ]
YieldReaction ConditionsOperation in experiment
54.5% In dichloromethane; acetonitrile; for 5h;Reflux; A solution of 17-(lH-benzimidazol-l-yl)androsta-5,16-dien-3 -ol (VN/124-1) (0.2 g, 0.515 mmol), l,l'-thiocarbonyldiimidazole (0.18 g, 1.03 mmol) in anhydrous acetonitrile (2 mL) and DCM (1 mL) was refluxed for 5 h . The solvent evaporated, residue treated with water, and filtered. The crude brown solids obtained was purified by FCC using 1.7 percent ethanol in DCM in presence of traces of TEA (0.06percent) to give V PP397 (0.14 g, 54.5percent): mp 187-88 °C; IR (Neat) 1487, 1456, 1386, 1324, 1291, 1243, 1222, 1110, 986, 827, 743 cm"nH NMR (400 MHz, CDC13)? 1.03 (s, 3 H, 18-CH3), 1.14 (s, 3 H, I9-CH3), 5.31 - 5.42 (m, 1 H, 3a-H), 5.48 - 5.57 (m, 1 H, 6-H), 6.00 (br. s., 1 H, 16-H), 7.03 (s, 1 H, Ar-42 H), 7.28 - 7.35 (m, 2 H, Ar-51 and 61 Hs), 7.49 (d, J=5.14 Hz, 1 H, Ar-52 H), 7.64 (s, 1 H, Ar-41 H), 7.82 (d, J=7.58 Hz, 1 H, Ar-71 H), 7.96 (s, 1 H, Ar-21), 8.35 (s, 1 H, Ar-22 H); 13C NMR (400 MHz CDC13)? 183.3, 147.1, 143.3, 141.6, 139.0, 136.7, 130.7, 124.1, 123.4, 123.2, 122.5, 120.2, 117.9, 111.1, 83.3, 55.7, 50.3, 47.2, 37.2, 36.8, 36.6, 34.8, 31.1, 30.3, 30.2, 27.0, 20.6, 19.2, 16.0
  • 7
  • [ 54396-44-0 ]
  • [ 6160-65-2 ]
  • 1-[2-methyl-3-(trifluoromethyl)phenyl]thiourea [ No CAS ]
  • 8
  • [ 1123-93-9 ]
  • [ 6160-65-2 ]
  • C11H8N4S2 [ No CAS ]
  • 9
  • [ 6160-65-2 ]
  • [ 6294-52-6 ]
  • C13H12N4O2S2 [ No CAS ]
  • 10
  • [ 23687-26-5 ]
  • [ 6160-65-2 ]
  • 6-isothiocyanatoisoquinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
1.06 g With triethylamine; In tetrahydrofuran; at 20℃; for 4h; 1.81 g <strong>[23687-26-5]isoquinolin-6-amine</strong>, 2.46 g TCDI and 2 eq Et3N in 8 ml THF were stirred at room temperature for 4 hours. After removing THF by vacuum, the residue was purified by a column (EA/Hexane=1:1) to give 1.06 g of product. The NMR spectral data of the compound is listed below:1H NMR (500 MHz DMSO d-6): delta 7.67 (d, 1H), 7.81 (d, 1H), 8.04 (s, 1H), 8.21 (d, 1H), 8.54 (d, 1H), 9.33 (s, 1H).
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