1H-Imidazole-5-carbothioamide supplier

Name
1H-IMIDAZOLE-4-CARBOTHIOAMIDE
EINECS
CAS No. 95962-95-1
Density 1.452 g/cm³
Solubility
Melting Point 204-207 °C
Formula C₄H₅N₃S
Boiling Point 420.7 °C at 760 mmHg
Molecular Weight 127.17
Flash Point 208.3 °C
Transport Information
Appearance
Safety 36/37
Risk Codes Xn:Harmful;
Molecular Structure
Hazard Symbols R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.;
Synonyms 1H-Imidazole-4-carbothioamide(9CI);4-Imidazolethiocarboxamide;4-Thiocarbamoylimidazole;
PSA 86.79000
LogP 0.74420

1H-Imidazole-5-carbothioamide Specification

The 1H-Imidazole-5-carbothioamide, with the CAS registry number 95962-95-1, is also known as 1H-Imidazole-4-carbothioic acid amide. It belongs to the product categories of Thioamide; Pharmacetical. This chemical's molecular formula is C₄H₅N₃S and molecular weight is 127.17.

Physical properties of 1H-Imidazole-5-carbothioamide are: (1)ACD/LogP: -0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.9; (4)ACD/LogD (pH 7.4): -0.89; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.6; (8)ACD/KOC (pH 7.4): 7.82; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 53.15 Å²; (13)Index of Refraction: 1.73; (14)Molar Refractivity: 34.96 cm³; (15)Molar Volume: 87.5 cm³; (16)Polarizability: 13.86×10^-24 cm³; (17)Surface Tension: 100.1 dyne/cm; (18)Density: 1.452 g/cm³; (19)Flash Point: 208.3 °C; (20)Enthalpy of Vaporization: 67.46 kJ/mol; (21)Boiling Point: 420.7 °C at 760 mmHg; (22)Vapour Pressure: 2.75E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C(N)c1cncn1
(2)InChI: InChI=1/C4H5N3S/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7)
(3)InChIKey: CUOPCGNBQZKKNU-UHFFFAOYAG

Product Name

1H-IMIDAZOLE-4-CARBOTHIOAMIDE

1H-Imidazole-5-carbothioamide Specification

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