1-(3-METHYLPHENYL)-2-THIOUREA

The Thiourea,N-(3-methylphenyl)-, with CAS registry number 621-40-9, has the systematic name of 1-(3-methylphenyl)thiourea. Besides this, it is also called N-(3-Methylphenyl)thiourea. Its classification codes are Agricultural Chemical, Experimental pesticide and Unspecified / Unclassified pesticide. And the chemical formula of this chemical is C₈H₁₀N₂S. What's more, its EINECS is 210-686-5.

Physical properties of Thiourea,N-(3-methylphenyl)-: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.19; (4)ACD/LogD (pH 7.4): 1.19; (5)ACD/BCF (pH 5.5): 4.73; (6)ACD/BCF (pH 7.4): 4.73; (7)ACD/KOC (pH 5.5): 105.78; (8)ACD/KOC (pH 7.4): 105.78; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.57 Å²; (13)Index of Refraction: 1.696; (14)Molar Refractivity: 51.51 cm³; (15)Molar Volume: 133.8 cm³; (16)Polarizability: 20.42×10^-24cm³; (17)Surface Tension: 64.5 dyne/cm; (18)Density: 1.242 g/cm³; (19)Flash Point: 123.6 °C; (20)Enthalpy of Vaporization: 51.95 kJ/mol; (21)Boiling Point: 280.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00373 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-benzoyl-3-(3-methylphenyl)-2-thiourea. This reaction will need reagent aq. NaOH. The reaction time is 5 min.

When you are using this chemical, please be cautious about it as the following:
The Thiourea,N-(3-methylphenyl)- irritates to eyes, respiratory system and skin. 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.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C(Nc1cc(ccc1)C)N
(2)InChI: InChI=1/C8H10N2S/c1-6-3-2-4-7(5-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
(3)InChIKey: JODPVHLKQIOIIW-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C8H10N2S/c1-6-3-2-4-7(5-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
(5)Std. InChIKey: JODPVHLKQIOIIW-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LDLo	oral	50mg/kg (50mg/kg)		National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 45, 1953.