Basic information
- Name:
Thiourea,N-(aminoiminomethyl)-
- Superlist Name:
- Amidinothiourea
- CAS No.:
2114-02-5
- Molecular Structure:
- Formula:
- C2H6N4S
- Molecular Weight:
- 118.16
- 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 Description:
- 26-37/39-24/25-23 Details
- Transport Information:
- UN 2811
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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. |
