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15153-13-6

Basic Information
CAS No.: 15153-13-6
Name: 1-HEXYL-3-PHENYL-2-THIOUREA
Article Data: 5
Molecular Structure:
Molecular Structure of 15153-13-6 (1-HEXYL-3-PHENYL-2-THIOUREA)
Formula: C13H20N2S
Molecular Weight: 236.381
Synonyms: Urea,1-hexyl-3-phenyl-2-thio- (6CI,8CI);N-Phenyl-N'-hexylthiourea;NSC 105168;
Density: 1.066 g/cm3
Melting Point: 104 °C
Boiling Point: 331.2 °C at 760 mmHg
Flash Point: 154.1 °C
PSA: 56.15000
LogP: 4.01720
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Specification

The Thiourea,N-hexyl-N'-phenyl-, with the CAS registry number 15153-13-6, is also known as N-Phenyl-N'-hexylthiourea. This chemical's molecular formula is C13H20N2S and molecular weight is 236.38. What's more, its IUPAC name is 1-Hexyl-3-phenylthiourea.

Physical properties of Thiourea,N-hexyl-N'-phenyl- are: (1)ACD/LogP: 3.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.55; (4)ACD/LogD (pH 7.4): 3.55; (5)ACD/BCF (pH 5.5): 291.41; (6)ACD/BCF (pH 7.4): 291.41; (7)ACD/KOC (pH 5.5): 2021.6; (8)ACD/KOC (pH 7.4): 2021.59; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 38.57 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 74.54 cm3; (15)Molar Volume: 221.7 cm3; (16)Polarizability: 29.55×10-24 cm3; (17)Surface Tension: 46.6 dyne/cm; (18)Density: 1.066 g/cm3; (19)Flash Point: 154.1 °C; (20)Enthalpy of Vaporization: 57.39 kJ/mol; (21)Boiling Point: 331.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000158 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCNC(=S)NC1=CC=CC=C1
(2)InChI: InChI=1S/C13H20N2S/c1-2-3-4-8-11-14-13(16)15-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H2,14,15,16)
(3)InChIKey: WSHZXAKBZYJLTH-UHFFFAOYSA-N