CAS No.614-23-3,1-BENZOYL-2-THIOUREA Suppliers

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Basic Information

Molecular Structure:
CAS No.:	614-23-3
Name:	1-BENZOYL-2-THIOUREA
Article Data:	36

Formula:	C₈H₈N₂OS
Molecular Weight:	180.23
Synonyms:	Urea,1-benzoyl-2-thio- (6CI,7CI,8CI);1-Benzoyl-2-thiourea;1-Benzoylthiourea;Benzoylthiourea;N-Benzoylthiourea;NSC 5784;Necacyl;N-carbamothioylbenzamide;
EINECS:	-0
Density:	1.301g/cm³
Melting Point:	174-176°C
Boiling Point:	319.5 °C at 760 mmHg
Flash Point:	147.1 °C
Solubility:	Insoluble in water.
Hazard Symbols:	Xi
Risk Codes:	22
Safety:	22-36/37
PSA:	87.21000
LogP:	1.75120

Synthetic route

: 1147550-11-5
ammonium thiocyanate

: 98-88-4
benzoyl chloride

: 614-23-3
N-benzoylthiourea

Conditions

Conditions	Yield
With polyethylene glycol-400 In dichloromethane at 20℃;	85.2%
With p,p'-diaminobiphenyl 1.) acetone, 15 min; 2.) acetone, reflux, 1 h; Multistep reaction;

: 27182-54-3
5-phenyl-1,2,4-thiadiazol-3-amine

: 532-55-8
Benzoyl isothiocyanate

A: 614-23-3
N-benzoylthiourea

B: 97149-59-2
3--5-phenyl-1,2,4-thiadiazole

Conditions

Conditions	Yield
In acetone for 1h; Heating; Yields of byproduct given;	A n/a B 82%

...Expand

: 532-55-8
Benzoyl isothiocyanate

: 614-23-3
N-benzoylthiourea

Conditions

Conditions	Yield
With ammonium hydroxide	80%
With ammonium hydroxide In acetone at 27℃;	79%
With 2-amino-2-hydroxymethyl-1,3-propanediol In dichloromethane at 20℃;	66.4%

: 333-20-0
potassium thioacyanate

: 98-88-4
benzoyl chloride

: 614-23-3
N-benzoylthiourea

Conditions

Conditions	Yield
Stage #1: potassium thioacyanate; benzoyl chloride In acetone at 20℃; for 0.5h; Inert atmosphere; Schlenk technique; Heating; Stage #2: With ammonium hydroxide at 20℃; for 0.5h; Inert atmosphere; Schlenk technique;	52%
In acetone Heating;
With ammonium hydroxide In acetone

: 75-64-9
tert-butylamine

: 532-55-8
Benzoyl isothiocyanate

A: 614-23-3
N-benzoylthiourea

B: 22283-39-2
N-benzoyl-N'-t-butylthiourea

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 0.5h;	A 34% B n/a

...Expand

: 1113-62-8
3-methyl-4-amino-3-penten-2-one

: 532-55-8
Benzoyl isothiocyanate

A: 614-23-3
N-benzoylthiourea

B: 85741-87-3
N-benzoyl-N'-(1,2-dimethyl-3-oxo-1-butenyl)thiourea

Conditions

Conditions	Yield
In benzene for 24h;	A 7 g B 17%

...Expand

: 95512-60-0
1-nitro-2-amino-1-propene

: 532-55-8
Benzoyl isothiocyanate

A: 614-23-3
N-benzoylthiourea

B: 6-methyl-5-nitro-2-phenyl-4(1H)-pyrimidinethione

C: N-benzoyl-3-amino-2-nitro-2-butenethioamide

Conditions

Conditions	Yield
In benzene at 50℃; for 100h;	A 8% B 2% C 17%

...Expand

: 36029-56-8
S-Benzylisothiouronium chloride

: 614-23-3
N-benzoylthiourea

Conditions

Conditions	Yield
(hydrolysis);
beim Erhitzen;

: 98-88-4
benzoyl chloride

: 17356-08-0
thiourea

: 614-23-3
N-benzoylthiourea

Conditions

Conditions	Yield
at 120℃;
at 120℃;
In acetone

: 540-72-7
sodium thiocyanide

: 98-88-4
benzoyl chloride

: 614-23-3
N-benzoylthiourea

Conditions

Conditions	Yield
With ammonium hydroxide In acetone

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Specification

The Benzoylthiourea, with CAS registry number 614-23-3, belongs to the following product categorie: Heterocycles. Its systematic name and its IUPAC name are the same, which is N-carbamothioylbenzamide. Besides this, it is also called Benzamide, N-(aminothioxomethyl)-. And this chemical should be stored in cool, dry place.

Physical properties about this chemical are: (1)ACD/LogP: 0.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.73; (4)ACD/LogD (pH 7.4): 0.73; (5)ACD/BCF (pH 5.5): 2.1; (6)ACD/BCF (pH 7.4): 2.1; (7)ACD/KOC (pH 5.5): 59.26; (8)ACD/KOC (pH 7.4): 59.16; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 55.64 Å²; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 50.7 cm³; (15)Molar Volume: 138.4 cm³; (16)Polarizability: 20.09×10^-24cm³; (17)Surface Tension: 66.9 dyne/cm; (18)Enthalpy of Vaporization: 56.11 kJ/mol; (19)Vapour Pressure: 0.000336 mmHg at 25°C.

Preparation: this chemical can be prepared by benzoyl isothiocyanate. This reaction will need reagent ammonia.

When you are using this chemical, please be cautious about it as the following:
The Benzoylthiourea is harmful if swallowed, so please do not breathe dust. When use it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NC(=S)N)c1ccccc1
(2)InChI: InChI=1/C8H8N2OS/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)
(3)InChIKey: DQMWMUMCNOJLSI-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C8H8N2OS/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)
(5)Std. InChIKey: DQMWMUMCNOJLSI-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	178mg/kg (178mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00509,