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| CAS No.: | 52378-40-2 |
|---|---|
| Name: | N-Cyano-N-[2-(5-methylimidazole-4-methylthio)ethyl]-S-methyl isothiourea |
| Article Data: | 20 |
| Molecular Structure: | |
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| Formula: | C10H15N5S2 |
| Molecular Weight: | 269.395 |
| Synonyms: | Carbamimidothioicacid, N-cyano-N'-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-, methylester (9CI);N-Cyano-N'-[2-[(4-methyl-5-imidazolyl)methylthio]ethyl]-S-methylisothiourea;N-Cyano-N'-[2-[[(5-methyl-4-imidazolyl)methyl]thio]ethyl]-S-methylisothiourea; |
| EINECS: | 257-889-5 |
| Density: | 1.29g/cm3 |
| Melting Point: | 148-150℃ |
| Boiling Point: | 501.5 °C at 760 mmHg |
| Flash Point: | 257.1 °C |
| PSA: | 136.69000 |
| LogP: | 2.06758 |
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Specification
The Carbamimidothioic acid,N-cyano-N'-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]-, methyl ester, with CAS registry number 52378-40-2, has the systematic name of methyl N-cyano-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)carbamimidothioate. Besides this, it is also called N-Cyano-N-[2-(5-methylimidazole-4-methylthio)ethyl]-S-methyl isothiourea. And the chemical formula of this chemical is C10H15N5S2. What's more, its EINECS is 257-889-5.
Physical properties of Carbamimidothioic acid,N-cyano-N'-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]-, methyl ester: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.33; (4)ACD/LogD (pH 7.4): 1.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.9; (7)ACD/KOC (pH 5.5): 2.46; (8)ACD/KOC (pH 7.4): 76.88; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 107.81 Å2; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 75.46 cm3; (15)Molar Volume: 208 cm3; (16)Polarizability: 29.91×10-24cm3; (17)Surface Tension: 50.9 dyne/cm; (18)Density: 1.29 g/cm3; (19)Flash Point: 257.1 °C; (20)Enthalpy of Vaporization: 77.04 kJ/mol; (21)Boiling Point: 501.5 °C at 760 mmHg; (22)Vapour Pressure: 3.44E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CNC(/SC)=N/CCSCc1ncnc1C
(2)InChI: InChI=1/C10H15N5S2/c1-8-9(15-7-14-8)5-17-4-3-12-10(16-2)13-6-11/h7H,3-5H2,1-2H3,(H,12,13)(H,14,15)
(3)InChIKey: WSUNDBVVUCLXTG-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C10H15N5S2/c1-8-9(15-7-14-8)5-17-4-3-12-10(16-2)13-6-11/h7H,3-5H2,1-2H3,(H,12,13)(H,14,15)
(5)Std. InChIKey: WSUNDBVVUCLXTG-UHFFFAOYSA-N