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103854-74-6

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Basic Information
CAS No.: 103854-74-6
Name: 1-(4-METHYLBENZYL)-2-THIOUREA
Article Data: 3
Molecular Structure:
Molecular Structure of 103854-74-6 (1-(4-METHYLBENZYL)-2-THIOUREA)
Formula: C9H12N2S
Molecular Weight: 180.27
Synonyms: 1-(4-Methylbenzyl)thiourea;
Density: 1.155 g/cm3
Melting Point: 120-122°C
Boiling Point: 317.5 °C at 760 mmHg
Flash Point: 145.8 °C
PSA: 70.14000
LogP: 2.41940
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Specification

The Thiourea,N-[(4-methylphenyl)methyl]-, with the CAS registry number of 103854-74-6, is also known as 1-(4-Methylbenzyl)thiourea. Its molecular formula is C9H12N2S and molecular weight is 180.269980. What's more, its IUPAC name is (4-Methylphenyl)methylthiourea.

Physical properties about the Thiourea,N-[(4-methylphenyl)methyl]- are: (1)ACD/LogP: 1.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.53; (4)ACD/LogD (pH 7.4): 1.53; (5)ACD/BCF (pH 5.5): 8.51; (6)ACD/BCF (pH 7.4): 8.51; (7)ACD/KOC (pH 5.5): 161.1; (8)ACD/KOC (pH 7.4): 161.11; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.57 Å2; (13)Index of Refraction: 1.623; (14)Molar Refractivity: 55.04 cm3; (15)Molar Volume: 156 cm3; (16)Surface Tension: 55.1 dyne/cm; (17)Density: 1.155 g/cm3; (18)Flash Point: 145.8 °C; (19)Enthalpy of Vaporization: 55.89 kJ/mol; (20)Boiling Point: 317.5 °C at 760 mmHg; (21)Vapour Pressure: 0.000384 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C(NCc1ccc(cc1)C)N
(2) InChI: InChI=1/C9H12N2S/c1-7-2-4-8(5-3-7)6-11-9(10)12/h2-5H,6H2,1H3,(H3,10,11,12)
(3) InChIKey: UNZSYIMZOJHWNX-UHFFFAOYAM