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63980-78-9

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Basic Information
CAS No.: 63980-78-9
Name: 1-DODECYL-3-PHENYL-2-THIOUREA
Article Data: 5
Molecular Structure:
Molecular Structure of 63980-78-9 (1-DODECYL-3-PHENYL-2-THIOUREA)
Formula: C19H32N2S
Molecular Weight: 320.542
Synonyms: 1-Dodecyl-3-phenyl-2-thiourea;
Density: 0.999 g/cm3
Melting Point: 68-71 °C
Boiling Point: 419.9 °C at 760 mmHg
Flash Point: 207.7 °C
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Specification

The Thiourea, N-dodecyl-N'-phenyl-, with the CAS registry number of 63980-78-9, is also known as 1-Dodecyl-3-phenyl-2-thiourea. Its molecular formula is C19H32N2S and molecular weight is 320.54. What's more, its IUPAC name is 1-Dodecyl-3-phenylthiourea.

Physical properties about the Thiourea, N-dodecyl-N'-phenyl- are: (1)ACD/LogP: 6.73; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.73; (4)ACD/LogD (pH 7.4): 6.73; (5)ACD/BCF (pH 5.5): 77171.58; (6)ACD/BCF (pH 7.4): 77171.23; (7)ACD/KOC (pH 5.5): 109653.11; (8)ACD/KOC (pH 7.4): 109652.63; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 38.57 Å2; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 102.34 cm3; (15)Molar Volume: 320.7 cm3; (16)Surface Tension: 42.3 dyne/cm; (17)Density: 0.999 g/cm3; (18)Flash Point: 207.7 °C; (19)Enthalpy of Vaporization: 67.37 kJ/mol; (20)Boiling Point: 419.9 °C at 760 mmHg; (21)Vapour Pressure: 2.93E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C(Nc1ccccc1)NCCCCCCCCCCCC
(2) InChI: InChI=1/C19H32N2S/c1-2-3-4-5-6-7-8-9-10-14-17-20-19(22)21-18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3,(H2,20,21,22)
(3) InChIKey: UXXVTHRQMWWTIR-UHFFFAOYAL