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3-Cyano-4-isobutyloxythiobenzamide
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Name

3-Cyano-4-isobutyloxythiobenzamide

 EINECS 200-258-5
CAS No. 163597-57-7 Density 1.187 g/cm3
PSA 95.67000 LogP 2.94798
Solubility N/A Melting Point N/A
Formula C12H14N2OS Boiling Point 396.194 °C at 760 mmHg
Molecular Weight 234.322 Flash Point 193.411 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 163597-57-7 (3-Cyano-4-(2-methylpropoxy)benzenecarbothioamide) Hazard Symbols N/A
Synonyms

3-Cyano-4-(2-methylpropoxy)benzenecarbothioamide;

Article Data 3

3-Cyano-4-isobutyloxythiobenzamide Synthetic route

3-formyl-4-isobutoxythiobenzamide

163597-57-7

3-cyanoisobutoxybenzothioamide

Conditions
ConditionsYield
With formic acid; hydroxylamine hydrochloride; sodium acetate for 5h; Reagent/catalyst; Reflux;90%
161718-81-6

4-isobutoxyisophthalonitrile

163597-57-7

3-cyanoisobutoxybenzothioamide

Conditions
ConditionsYield
With hydrogenchloride; thioacetamide In N,N-dimethyl-formamide at 45℃; for 40h;85%
With hydrogenchloride; thioacetamide In isopropyl alcohol at 40 - 45℃; for 14h;
619-72-7

4-nitrobenzonitrile

methylmagnesium halide

methylmagnesium halide

163597-57-7

3-cyanoisobutoxybenzothioamide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 2.) K2CO3 / 1.) DMSO, 100 deg C, 1 h, 2.) 6 h; 70 deg C
2: 85 percent / thioacetamide, HCl / dimethylformamide / 40 h / 45 °C
View Scheme
767-00-0

4-cyanophenol

163597-57-7

3-cyanoisobutoxybenzothioamide

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: N-Bromosuccinimide; trifluorormethanesulfonic acid / acetonitrile / -15 - 30 °C
2: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 12 h / 70 - 75 °C
3: sodium carbonate / palladium diacetate / N,N-dimethyl-formamide / 18 h / 140 - 145 °C
4: hydrogenchloride; thioacetamide / isopropyl alcohol / 14 h / 40 - 45 °C
View Scheme
Multi-step reaction with 4 steps
1: potassium iodide / N,N-dimethyl-formamide / 10 h / 60 °C
2: hydrogenchloride / N,N-dimethyl-formamide / 4 h / 80 °C
3: hexamethylenetetramine / 10 h / 75 °C
4: hydroxylamine hydrochloride; sodium acetate; formic acid / 5 h / Reflux
View Scheme
Multi-step reaction with 4 steps
1: potassium iodide / N,N-dimethyl-formamide / 10 h / 60 °C
2: magnesium chloride hexahydrate; sodium thiosulfate / N,N-dimethyl-formamide / 1.5 h / 20 °C
3: hexamethylenetetramine / 10 h / 75 °C
4: hydroxylamine hydrochloride; sodium acetate; formic acid / 5 h / Reflux
View Scheme
615-58-7

2,4-dibromophenol

163597-57-7

3-cyanoisobutoxybenzothioamide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: palladium diacetate / dimethyl sulfoxide / 4 h / 40 - 45 °C
2: potassium carbonate; potassium iodide / dimethyl sulfoxide / 16 h / 70 - 75 °C
3: hydrogenchloride; thioacetamide / isopropyl alcohol / 14 h / 40 - 45 °C
View Scheme
Multi-step reaction with 3 steps
1: sodium carbonate / palladium diacetate / N,N-dimethyl-formamide / 18 h / 140 - 145 °C
2: potassium carbonate; potassium iodide / dimethyl sulfoxide / 16 h / 70 - 75 °C
3: hydrogenchloride; thioacetamide / isopropyl alcohol / 14 h / 40 - 45 °C
View Scheme
2315-86-8

3-bromo-4-hydroxybenzonitrile

163597-57-7

3-cyanoisobutoxybenzothioamide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 12 h / 70 - 75 °C
2: sodium carbonate / palladium diacetate / N,N-dimethyl-formamide / 18 h / 140 - 145 °C
3: hydrogenchloride; thioacetamide / isopropyl alcohol / 14 h / 40 - 45 °C
View Scheme
34133-58-9

4-hydroxy-isophthalonitrile

163597-57-7

3-cyanoisobutoxybenzothioamide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: potassium carbonate; potassium iodide / dimethyl sulfoxide / 16 h / 70 - 75 °C
2: hydrogenchloride; thioacetamide / isopropyl alcohol / 14 h / 40 - 45 °C
View Scheme
208665-95-6

3-bromo-4-isobutoxybenzonitrile

163597-57-7

3-cyanoisobutoxybenzothioamide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sodium carbonate / palladium diacetate / N,N-dimethyl-formamide / 18 h / 140 - 145 °C
2: hydrogenchloride; thioacetamide / isopropyl alcohol / 14 h / 40 - 45 °C
View Scheme
5203-15-6

4-(2-methylpropoxy)benzonitrile

163597-57-7

3-cyanoisobutoxybenzothioamide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: hydrogenchloride / N,N-dimethyl-formamide / 4 h / 80 °C
2: hexamethylenetetramine / 10 h / 75 °C
3: hydroxylamine hydrochloride; sodium acetate; formic acid / 5 h / Reflux
View Scheme
Multi-step reaction with 3 steps
1: magnesium chloride hexahydrate; sodium thiosulfate / N,N-dimethyl-formamide / 1.5 h / 20 °C
2: hexamethylenetetramine / 10 h / 75 °C
3: hydroxylamine hydrochloride; sodium acetate; formic acid / 5 h / Reflux
View Scheme
221076-43-3

4-isobutoxybenzothioamide

163597-57-7

3-cyanoisobutoxybenzothioamide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: hexamethylenetetramine / 10 h / 75 °C
2: hydroxylamine hydrochloride; sodium acetate; formic acid / 5 h / Reflux
View Scheme

3-Cyano-4-isobutyloxythiobenzamide Specification

The systematic name of 3-Cyano-4-isobutyloxythiobenzamide is 3-cyano-4-(2-methylpropoxy)benzenecarbothioamide. With the CAS registry number 163597-57-7, it is also named as Benzenecarbothioamide,3-cyano-4-(2-methylpropoxy)-. In addition, its molecular formula is C12H14N2OS and its molecular weight is 234.32.

The other characteristics of 3-Cyano-4-isobutyloxythiobenzamide can be summarized as: (1)ACD/LogP: 3.33; (2)# of Rule of 5 Violations: 0; (3)H bond acceptors: 3; (4)H bond donors: 2; (5)Freely Rotating Bonds: 4; (6)Nominal mass: 234; (7)Average mass: 234.3174; (8)Monoisotopic mass: 234.082683; (9)Polar Surface Area: 91.13 Å2; (10)Index of Refraction: 1.593; (11)Molar Refractivity: 66.917 cm3; (12)Molar Volume: 197.452 cm3; (13)Polarizability: 26.528×10-24cm3; (14)Surface Tension: 57.825 dyne/cm; (15)Density: 1.187 g/cm3; (16)Flash Point: 193.411 °C; (17)Enthalpy of Vaporization: 64.646 kJ/mol; (18)Boiling Point: 396.194 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:S=C(c1ccc(OCC(C)C)c(C#N)c1)N
(2)InChI:InChI=1/C12H14N2OS/c1-8(2)7-15-11-4-3-9(12(14)16)5-10(11)6-13/h3-5,8H,7H2,1-2H3,(H2,14,16)
(3)InChIKey:FMHRQJJWJQGSDR-UHFFFAOYAF
(4)Std. InChI:InChI=1S/C12H14N2OS/c1-8(2)7-15-11-4-3-9(12(14)16)5-10(11)6-13/h3-5,8H,7H2,1-2H3,(H2,14,16)
(5)Std. InChIKey:FMHRQJJWJQGSDR-UHFFFAOYSA-N

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