CAS No.163597-57-7,3-Cyano-4-(2-methylpropoxy)benzenecarbothioamide Suppliers

Products Categories

Pharmaceutical (64)
Organic Chemicals (10)
Others (8)
Reagent (1)
Materials (1)

Basic Information

Molecular Structure:
CAS No.:	163597-57-7
Name:	3-Cyano-4-(2-methylpropoxy)benzenecarbothioamide
Article Data:	3

Formula:	C₁₂H₁₄N₂OS
Molecular Weight:	234.322
Synonyms:	3-Cyano-4-(2-methylpropoxy)benzenecarbothioamide;
EINECS:	200-258-5
Density:	1.187 g/cm³
Boiling Point:	396.194 °C at 760 mmHg
Flash Point:	193.411 °C
PSA:	95.67000
LogP:	2.94798

Synthetic route

: 3-formyl-4-isobutoxythiobenzamide

: 163597-57-7
3-cyanoisobutoxybenzothioamide

Conditions

Conditions	Yield
With formic acid; hydroxylamine hydrochloride; sodium acetate for 5h; Reagent/catalyst; Reflux;	90%

: 161718-81-6
4-isobutoxyisophthalonitrile

: 163597-57-7
3-cyanoisobutoxybenzothioamide

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

Raw Materials

208665-95-6

767-00-0

619-72-7

615-58-7

Downstream Products

Total:77 Page 1 of 3 1 2 3 Next>>

Post a RFQ

Cas No.:

Product Name:

Quantity:

Email:

Company name:

Valid Period:

Detailed Requirements:

Enter 15 to 2000 letters.Word count: 0 letters

Attach files(File Format: Jpeg, Jpg, Gif, Png, PDF, PPT, Zip, Rar,Word or Excel Maximum File Size: 3MB)

What can I do for you?
Get Best Price

Get Best Price for 163597-57-7

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