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| CAS No.: | 2986-25-6 |
|---|---|
| Name: | N-Nitro-S-methyl isothiourea |
| Molecular Structure: | |
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| Formula: | C2H5N3O2S |
| Molecular Weight: | 135.147 |
| Synonyms: | Carbamimidothioicacid, nitro-, methyl ester (9CI);Pseudourea, 2-methyl-1-nitro-2-thio-(6CI,7CI,8CI);1-Nitro-2-methylisothiourea;NSC47544;S-Methyl-1-nitroisothiourea;S-Methyl-N-nitroisothiourea;S-Methyl-N-nitroisourea; |
| Density: | 1.59 g/cm3 |
| Boiling Point: | 290.5 °C at 760 mmHg |
| Flash Point: | 129.5 °C |
| PSA: | 107.00000 |
| LogP: | 1.07930 |
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Specification
The CAS register number of Carbamimidothioic acid,N-nitro-, methyl ester is 2986-25-6. It also can be called as N-Nitro-S-methyl isothiourea and the IUPAC name about this chemical is methyl N'-nitrocarbamimidothioate. The molecular formula about this chemical is C2H5N3O2S and the molecular weight is 135.14.
Physical properties about Carbamimidothioic acid,N-nitro-, methyl ester are: (1)ACD/LogP: 0.72; (2)ACD/LogD (pH 5.5): 0.72; (3)ACD/LogD (pH 7.4): 0.72; (4)ACD/BCF (pH 5.5): 2.09; (5)ACD/BCF (pH 7.4): 2.09; (6)ACD/KOC (pH 5.5): 59; (7)ACD/KOC (pH 7.4): 59; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 86.72Å2; (12)Index of Refraction: 1.625; (13)Molar Refractivity: 30.01 cm3; (14)Molar Volume: 84.8 cm3; (15)Polarizability: 11.89x10-24cm3; (16)Surface Tension: 70.4 dyne/cm; (17)Enthalpy of Vaporization: 52.99 kJ/mol; (18)Boiling Point: 290.5 °C at 760 mmHg; (19)Vapour Pressure: 0.00207 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)N=C(SC)N
(2)InChI: InChI=1/C2H5N3O2S/c1-8-2(3)4-5(6)7/h1H3,(H2,3,4)
(3)InChIKey: FLZZNZJENFNFOJ-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C2H5N3O2S/c1-8-2(3)4-5(6)7/h1H3,(H2,3,4)
(5)Std. InChIKey: FLZZNZJENFNFOJ-UHFFFAOYSA-N