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2984-61-4

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Basic Information
CAS No.: 2984-61-4
Name: CIMETIDINE
Molecular Structure:
Molecular Structure of 2984-61-4 (CIMETIDINE)
Formula: C10H16N6S
Molecular Weight: 252.34
Synonyms: 1-Cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;
EINECS: 257-232-2
Density: 1.27 g/cm3
Melting Point: 139-144℃
Boiling Point: 488 °C at 760 mmHg
Flash Point: 248.9 °C
Solubility: 0.5 g/100 mL at 20℃
Hazard Symbols: R60:;
Risk Codes:  T:Toxic;
">  T:Toxic;
PSA: 114.19000
LogP: 1.37918
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Specification

This chemical is called 1-Cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine, and it's also named as Cimetidine. With the molecular formula of C10H16N6S, its molecular weight is 252.34. The CAS registry number of this chemical is 2984-61-4.

Other characteristics of the 1-Cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine can be summarised as followings: (1)ACD/LogP: 0.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.76; (4)ACD/LogD (pH 7.4): -0.25; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 12.53; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 85.75 Å2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 70.7 cm3; (15)Molar Volume: 198.2 cm3; (16)Polarizability: 28.03×10-24cm3; (17)Surface Tension: 49.5 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 248.9 °C; (20)Enthalpy of Vaporization: 75.4 kJ/mol; (21)Boiling Point: 488 °C at 760 mmHg; (22)Vapour Pressure: 1.13E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: N#CN\C(=N/C)NCCSCc1ncnc1C
2.InChI: InChI=1/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
3.InChIKey: AQIXAKUUQRKLND-UHFFFAOYAS