ISOPROPYLTHIOUREA

The Thiourea,N-(1-methylethyl)-, with CAS registry number 1719-76-2, has the systematic name of 1-propan-2-ylthiourea. Besides this, it is also called Isopropylthiourea. Its molecular weight is 118.2006. And the chemical formula of this chemical is C₄H₁₀N₂S.

Physical properties of Thiourea,N-(1-methylethyl)-: (1)ACD/LogP: 0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.17; (4)ACD/LogD (pH 7.4): 0.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 29.4; (8)ACD/KOC (pH 7.4): 29.41; (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: 1.534; (14)Molar Refractivity: 34.95 cm³; (15)Molar Volume: 112.4 cm³; (16)Polarizability: 13.85×10^-24cm³; (17)Surface Tension: 45.6 dyne/cm; (18)Density: 1.051 g/cm³; (19)Flash Point: 58.9 °C; (20)Enthalpy of Vaporization: 41.01 kJ/mol; (21)Boiling Point: 173.8 °C at 760 mmHg; (22)Vapour Pressure: 1.25 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-isothiocyanato-propane. This reaction will need reagents ethanol, NH₃.

When you are using this chemical, please be cautious about it as the following:
The Thiourea,N-(1-methylethyl)- is harmful if swallowed, so do not breathe dust. When use it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C(N)NC(C)C
(2)InChI: InChI=1/C4H10N2S/c1-3(2)6-4(5)7/h3H,1-2H3,(H3,5,6,7)
(3)InChIKey: POXAIQSXNOEQGM-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C4H10N2S/c1-3(2)6-4(5)7/h3H,1-2H3,(H3,5,6,7)
(5)Std. InChIKey: POXAIQSXNOEQGM-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	100mg/kg (100mg/kg)		National Technical Information Service. Vol. AD277-689,