CAS No.2114-02-5,Amidinothiourea Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	2114-02-5
Name:	Amidinothiourea
Article Data:	25

Formula:	C₂H₆N₄S
Molecular Weight:	118.162
Synonyms:	Thiourea,(aminoiminomethyl)- (9CI);Urea, 1-amidino-2-thio- (6CI,7CI,8CI);1-Amidino-2-thiourea;1-Amidinothiourea;2-Imino-4-thiobiuret;ASU;Amino[[amino(imino)methyl]amino]thioxomethane;Guanylthiourea;Guthimin;Gutimine;N-(Diaminomethylene)thiourea;N-Amidinothiourea;NSC 55743;Thiodicyanodiamidine;
EINECS:	218-308-0
Density:	1.73 g/cm³
Melting Point:	171-173 °C(lit.)
Boiling Point:	310.5 °C at 760 mmHg
Flash Point:	141.6 °C
Solubility:	7 g/100 mL (20 °C)
Appearance:	white to off-white crystals or crystalline powder
Hazard Symbols:	Xi; Xn
Risk Codes:	36/37/38-20/21/22
Safety:	26-37/39-24/25-23
Transport Information:	UN 2811
PSA:	120.01000
LogP:	0.60430

Synthetic route

: 127099-85-8, 780722-26-1
N-Cyanoguanidine

: 2114-02-5
amidinothiocarbamide

Conditions

Conditions	Yield
With 1-methyl-pyrrolidin-2-one; hydrogen sulfide at 70 - 80℃; Substitution;	93%
With ammonium sulfide; sulfuric acid In water at 60 - 65℃; for 17h; pH=9.6; Addition;	50.5%
With hydrogen sulfide; water at 60 - 70℃;

: 37507-70-3
cyanocarboxamidine

: 2114-02-5
amidinothiocarbamide

Conditions

Conditions	Yield
Stage #1: cyanocarboxamidine With hydrogenchloride In water at 20℃; Stage #2: With ammonium hydroxide; Sodium thiosulfate pentahydrate In water at 0℃; for 1h;	80%

: 463-71-8
thiophosgene

: 17356-08-0
thiourea

: 2114-02-5
amidinothiocarbamide

Conditions

Conditions	Yield
at 100 - 110℃;

: 17356-08-0
thiourea

: 2114-02-5
amidinothiocarbamide

Conditions

Conditions	Yield
With thiophosgene at 100 - 110℃;
With phosphorus pentachloride at 100℃;

: 17356-08-0
thiourea

A: 2114-02-5
amidinothiocarbamide

B: 56-03-1
BIGUANIDE

Conditions

Conditions	Yield
With phosphorus pentachloride
With thiophosgene

: 127099-85-8, 780722-26-1
N-Cyanoguanidine

A: 2114-02-5
amidinothiocarbamide

B: 541-53-7
2,4-Dithiobiuret

Conditions

Conditions	Yield
With water at 75℃; dann auf 65-70grad unter Durchleiten eines schwachen H2S-Stroms;

: 14890-16-5, 18447-47-7, 21962-69-6
copper(II) dicyanamide

: 2114-02-5
amidinothiocarbamide

Conditions

Conditions	Yield
With ammonium hydroxide; hydrogen sulfide

: C2H5ClN4*ClH

: 2114-02-5
amidinothiocarbamide

Conditions

Conditions	Yield
With sodium thiosulfate at 0 - 20℃; Yield given;

: 10026-13-8, 874483-75-7
phosphorus pentachloride

: 17356-08-0
thiourea

: 2114-02-5
amidinothiocarbamide

Conditions

Conditions	Yield
at 100℃;

: 127099-85-8, 780722-26-1
N-Cyanoguanidine

ammonium sulfide: ammonium sulfide

A: 2114-02-5
amidinothiocarbamide

B: 1147550-11-5
ammonium thiocyanate

C: 17356-08-0
thiourea

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Specification

The Amidinothiourea, with the CAS registry number 2114-02-5 and EINECS registry number 218-308-0, has the systematic name of 1-(diaminomethylidene)thiourea. And the molecular formula of this chemical is C₂H₆N₄S. It is a kind of white to off-white crystals or crystalline powder, and belongs to the product categories of Pharmaceutical Intermediates and Famotidine. What's more, it may protect against hypoxic damage, and proposed for treatment of shock due to trauma or blood loss. And it is also stimulates paretic gastrointestinal system.

The physical properties of Amidinothiourea are as following: (1)ACD/LogP: -1.28; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.5; (4)ACD/LogD (pH 7.4): -1.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.88; (8)ACD/KOC (pH 7.4): 4.73; (9)#H bond acceptors: 4; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 54.17 Å²; (13)Index of Refraction: 1.756; (14)Molar Refractivity: 27.88 cm³; (15)Molar Volume: 67.9 cm³; (16)Polarizability: 11.05×10^-24cm³; (17)Surface Tension: 77.2 dyne/cm; (18)Density: 1.73 g/cm³; (19)Flash Point: 141.6 °C; (20)Enthalpy of Vaporization: 55.13 kJ/mol; (21)Boiling Point: 310.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000599 mmHg at 25°C.

Preparation and uses of Amidinothiourea: It can be prepared by dicyandiamine, parabenzoquinone dioxime and sulfureted hydrogen. And it is often used as intermediate of drug famotidine.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); Avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: InChI=1/C2H6N4S/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)
(2)InChI: InChI=1/C2H6N4S/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)
(3)InChIKey: OKGXJRGLYVRVNE-UHFFFAOYAH

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1440mg/kg (1440mg/kg)		Pharmaceutical Chemistry Journal Vol. 30, Pg. 181, 1996.
rat	LD	oral	> 500mg/kg (500mg/kg)		National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 46, 1953.