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117174-87-5

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Basic Information
CAS No.: 117174-87-5
Name: 1-(2,4,5-TRIMETHYLPHENYL)-2-THIOUREA
Article Data: 4
Molecular Structure:
Molecular Structure of 117174-87-5 (1-(2,4,5-TRIMETHYLPHENYL)-2-THIOUREA)
Formula: C10H14N2S
Molecular Weight: 194.301
Synonyms: 1-(2,4,5-Trimethylphenyl)thiourea;
Density: 1.167 g/cm3
Melting Point: 160-162 °C
Boiling Point: 307.8 °C at 760 mmHg
Flash Point: 139.9 °C
PSA: 70.14000
LogP: 3.04060
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Specification

The Thiourea,N-(2,4,5-trimethylphenyl)-, with the CAS registry number of 117174-87-5, is also known as 1-(2,4,5-Trimethylphenyl)thiourea. Its molecular formula is C10H14N2S and molecular weight is 194.3. What's more, its IUPAC name is (2,4,5-Trimethylphenyl)thiourea.

Physical properties about the Thiourea,N-(2,4,5-trimethylphenyl)- are: (1)ACD/LogP: 2.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.11; (4)ACD/LogD (pH 7.4): 2.11; (5)ACD/BCF (pH 5.5): 23.65; (6)ACD/BCF (pH 7.4): 23.65; (7)ACD/KOC (pH 5.5): 334.93; (8)ACD/KOC (pH 7.4): 334.94; (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: 1.656; (14)Molar Refractivity: 61.16 cm3; (15)Molar Volume: 166.3 cm3; (16)Surface Tension: 55.7 dyne/cm; (17)Density: 1.167 g/cm3; (18)Flash Point: 139.9 °C; (19)Enthalpy of Vaporization: 54.84 kJ/mol; (20)Boiling Point: 307.8 °C at 760 mmHg; (21)Vapour Pressure: 0.00071 mmHg at 25 °C.

Preparation: this chemical can be obtained by 1-Benzoyl-3-(2,4,5-trimethyl-phenyl)-thiourea. The reaction needs reagent NaOH. The reaction time is 9 min with reaction temperature of 85 °C. The yield is about 96 %.

The Thiourea,N-(2,4,5-trimethylphenyl)- can be obtained by 1-Benzoyl-3-(2,4,5-trimethyl-phenyl)-thiourea

Uses: it is used to produce other chemicals. For example, it is used to produce C11H16N2S*HI. This reaction needs solvent Methanol. The reaction time is 18 h. The yield is about 79 %.

The Thiourea,N-(2,4,5-trimethylphenyl)- can react with Iodomethane to get C11H16N2S*HI

You can still convert the following datas into molecular structure:
(1) SMILES: S=C(Nc1cc(c(cc1C)C)C)N
(2) InChI: InChI=1/C10H14N2S/c1-6-4-8(3)9(5-7(6)2)12-10(11)13/h4-5H,1-3H3,(H3,11,12,13)
(3) InChIKey: QVCQPIJMAAOGKX-UHFFFAOYAD