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129486-91-5

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Basic Information
CAS No.: 129486-91-5
Name: 2-METHYL-1H-IMIDAZOLE-4-CARBOTHIOAMIDE
Molecular Structure:
Molecular Structure of 129486-91-5 (2-METHYL-1H-IMIDAZOLE-4-CARBOTHIOAMIDE)
Formula: C5H7N3S
Molecular Weight: 141.19
Synonyms: 1H-Imidazole-4-carbothioamide,2-methyl- (9CI);4-Thiocarbamoyl-2-methylimidazole;2-methyl-1H-imidazole-5-carbothioamide;2-methyl-1H-imidazole-4-carbothioamide;1H-imidazole-4-carbothioamide, 2-methyl-;
Density: 1.359 g/cm3
Melting Point: 194 °C
Boiling Point: 424.7 °C at 760 mmHg
Flash Point: 210.6 °C
Hazard Symbols: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.;
Risk Codes:  Xn:Harmful;
">  Xn:Harmful;
PSA: 86.79000
LogP: 1.05260
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Specification

The 1H-Imidazole-5-carbothioamide,2-methyl-, with the CAS registry number 129486-91-5, has the systematic name of 2-methyl-1H-imidazole-5-carbothioamide. It belongs to the product category of Thioamide. And the molecular formula of this chemical is C5H7N3S.

The physical properties of 1H-Imidazole-5-carbothioamide,2-methyl- are as following: (1)ACD/LogP: -1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.25; (4)ACD/LogD (pH 7.4): -1.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.29; (8)ACD/KOC (pH 7.4): 5.99; (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: 1.692; (14)Molar Refractivity: 39.79 cm3; (15)Molar Volume: 103.8 cm3; (16)Polarizability: 15.77×10-24cm3; (17)Surface Tension: 84.2 dyne/cm; (18)Density: 1.359 g/cm3; (19)Flash Point: 210.6 °C; (20)Enthalpy of Vaporization: 67.92 kJ/mol; (21)Boiling Point: 424.7 °C at 760 mmHg; (22)Vapour Pressure: 2.03E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C(N)c1cnc(n1)C
(2)InChI: InChI=1/C5H7N3S/c1-3-7-2-4(8-3)5(6)9/h2H,1H3,(H2,6,9)(H,7,8)
(3)InChIKey: MNYPQSNAWPZXRV-UHFFFAOYAJ