Name: MRS 2578
SKU: 711019-86-2

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Basic Information

Molecular Structure:
CAS No.:	711019-86-2
Name:	MRS 2578

Formula:	C₂₀H₂₀N₆S₄
Molecular Weight:	472.683
Synonyms:	N,N''-1,4-BUTANEDIYLBIS[N'-(3-ISOTHIOCYANATOPHENYL)THIOUREA];1,4-DI[3-(3-ISOTHIOCYANATOPHENYL)THIOUREIDO]BUTANE;
EINECS:	200-258-5
Density:	1.31g/cm³
Boiling Point:	652.7 °C at 760 mmHg
Flash Point:	348.5 °C
Solubility:	DMSO: ~17 mg/mL
Appearance:	White solid
Hazard Symbols:	Xn
Risk Codes:	20/21/22-36/37/38-42
Safety:	22-26-36/37/39-45
Transport Information:	UN 2811
PSA:	201.20000
LogP:	6.13620

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Specification

The MRS 2578, with CAS registry number 711019-86-2, has the systematic name of N',N'''-butane-1,4-diylbis[1-(3-isothiocyanatophenyl)(thiourea)]. This chemical is a kind of white solid. And this chemical should be stored at the temperature of 2-8°C. And the chemical formula of this chemical is C₂₀H₂₀N₆S₄.

Physical properties of MRS 2578: (1)ACD/LogP: 5.10; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.1; (4)ACD/LogD (pH 7.4): 5.1; (5)ACD/BCF (pH 5.5): 4429; (6)ACD/BCF (pH 7.4): 4429.12; (7)ACD/KOC (pH 5.5): 14168.81; (8)ACD/KOC (pH 7.4): 14169.18; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 166.04 Å²; (13)Index of Refraction: 1.686; (14)Molar Refractivity: 137.25 cm³; (15)Molar Volume: 360.3 cm³; (16)Polarizability: 54.41×10^-24cm³; (17)Surface Tension: 48.4 dyne/cm; (18)Density: 1.31 g/cm³; (19)Flash Point: 348.5 °C; (20)Enthalpy of Vaporization: 96.16 kJ/mol; (21)Boiling Point: 652.7 °C at 760 mmHg; (22)Vapour Pressure: 6.49E-17 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The MRS 2578 irritates to eyes, respiratory system and skin. And this chemical is toxic by inhalation, in contact with skin and if swallowed. And it may cause sensitization by inhalation, so do not breathe dust. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: S=C(Nc1cc(\N=C=S)ccc1)NCCCCNC(=S)Nc2cc(\N=C=S)ccc2
(2)InChI: InChI=1/C20H20N6S4/c27-13-23-15-5-3-7-17(11-15)25-19(29)21-9-1-2-10-22-20(30)26-18-8-4-6-16(12-18)24-14-28/h3-8,11-12H,1-2,9-10H2,(H2,21,25,29)(H2,22,26,30)
(3)InChIKey: QOHNRGHTJPFMSL-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C20H20N6S4/c27-13-23-15-5-3-7-17(11-15)25-19(29)21-9-1-2-10-22-20(30)26-18-8-4-6-16(12-18)24-14-28/h3-8,11-12H,1-2,9-10H2,(H2,21,25,29)(H2,22,26,30)
(5)Std. InChIKey: QOHNRGHTJPFMSL-UHFFFAOYSA-N