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7204-46-8

Basic Information
CAS No.: 7204-46-8
Name: N,N-DIETHYLTHIOUREA
Article Data: 22
Molecular Structure:
Molecular Structure of 7204-46-8 (N,N-DIETHYLTHIOUREA)
Formula: C5H12N2S
Molecular Weight: 132.23
Synonyms: Urea,1,1-diethyl-2-thio- (6CI,7CI,8CI);1,1-Diethylthiourea;N,N-Diethylthiourea;NSC 520477;
Density: 1.041 g/cm3
Boiling Point: 188.3 °C at 760 mmHg
Flash Point: 67.7 °C
PSA: 61.35000
LogP: 1.27210
Synthetic route
351425-47-3

N,N-Diethyl-1H-benzotriazole-1-carboximidamide

7204-46-8

1,1-diethylthiourea

Conditions
ConditionsYield
With hydrogen sulfide In tetrahydrofuran at 20℃; for 1h;92%
58328-36-2

N,N-diethyl-N'-benzoyl-thiourea

7204-46-8

1,1-diethylthiourea

Conditions
ConditionsYield
With hydrazine at 25℃; for 0.166667h;89%
With water

sodium thiocyanate

541-41-3

chloroformic acid ethyl ester

109-89-7

diethylamine

7204-46-8

1,1-diethylthiourea

Conditions
ConditionsYield
Stage #1: sodium thiocyanate; chloroformic acid ethyl ester With pyridine In acetonitrile at 5 - 20℃; Inert atmosphere;
Stage #2: diethylamine In acetonitrile at 5 - 20℃; Inert atmosphere;
Stage #3: With hydrazine hydrate In water at 50℃; for 4h; Inert atmosphere;
66%
1147550-11-5

ammonium thiocyanate

109-89-7

diethylamine

7204-46-8

1,1-diethylthiourea

Conditions
ConditionsYield
In water at 80 - 90℃;61%

C5H11ClN2*ClH

7204-46-8

1,1-diethylthiourea

Conditions
ConditionsYield
With LiAlHSH In tetrahydrofuran at 0℃; for 3h;55%
109-89-7

diethylamine

532-55-8

Benzoyl isothiocyanate

7204-46-8

1,1-diethylthiourea

Conditions
ConditionsYield
With hydrazine hydrate In 1,2-dichloro-ethane at 20℃; for 6h;54%
617-83-4

Diethylcyanamide

7204-46-8

1,1-diethylthiourea

Conditions
ConditionsYield
With pyridine; hydrogen sulfide; triethylamine
With hydrogen sulfide; ammonia
With O,O-Diethyl hydrogen phosphorodithioate In diethyl ether
3487-55-6

diethylammonium thiocyanate

7204-46-8

1,1-diethylthiourea

Conditions
ConditionsYield
at 105℃; Geschwindigkeit der Isomerisierung;
14327-03-8

N,N-Diethyl-N'-tert.-butyl-thioharnstoff

7204-46-8

1,1-diethylthiourea

Conditions
ConditionsYield
With hydrogenchloride Heating;
66365-41-1

triphenylphosphine thiocyanogen

109-89-7

diethylamine

7204-46-8

1,1-diethylthiourea

Conditions
ConditionsYield
(i) MeCN, CH2Cl2, (ii) H2O; Multistep reaction;
In dichloromethane; acetonitrile
Downstream Products
617-83-4
463-58-1
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Specification

The N,N-diethylthiourea, with the CAS registry number 7204-46-8, is also known as 1,1-Diethylthiourea.It belongs to the product medicines and drugs .This chemical's molecular formula is C5H12N2S and molecular weight is 132.22. Its EINECS number is 243-901-6. What's more, Its systematic name is 1,1-Diethylthiourea. N,N-diethylthiourea is used as Pharmaceutical Intermediates.

Other characteristics of the N,N-diethylthiourea can be summarised as followings: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.79; (4)ACD/LogD (pH 7.4): 0.79; (5)ACD/BCF (pH 5.5): 2.34; (6)ACD/BCF (pH 7.4): 2.34; (7)ACD/KOC (pH 5.5): 64.04; (8)ACD/KOC (pH 7.4): 64.04; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.57 Å2; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 39.75 cm3; (15)Molar Volume: 126.9 cm3; (16)Polarizability: 15.76×10-24cm3; (17)Surface Tension: 46.9 dyne/cm; (18)Density: 1.041 g/cm3; (19)Flash Point: 67.7 °C; (20)Enthalpy of Vaporization: 42.45 kJ/mol; (21)Boiling Point: 188.3 °C at 760 mmHg; (22)Vapour Pressure: 0.602 mmHg at 25°C.

Uses of this chemical: The N,N-diethylthiourea  could react with 1-chloro-propan-2-one, and obtain the diethyl-(4-methyl-thiazol-2-yl)-amine. This reaction needs the solvent of ethanol. The yield is 60 %. In addition, this reaction should be taken for 40 minutes. The other condition is heating.

You can still convert the following datas into molecular structure:
(1)SMILES:S=C(N)N(CC)CC;
(2)Std. InChI:InChI=1S/C5H12N2S/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3,(H2,6,8);
(3)Std. InChIKey:CNLHIRFQKMVKPX-UHFFFAOYSA-N;