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16667-04-2

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Basic Information
CAS No.: 16667-04-2
Name: 4-(2-ETHYLPHENYL)-3-THIOSEMICARBAZIDE
Article Data: 3
Molecular Structure:
Molecular Structure of 16667-04-2 (4-(2-ETHYLPHENYL)-3-THIOSEMICARBAZIDE)
Formula: C9H13N3S
Molecular Weight: 195.28
Synonyms: Semicarbazide,4-(o-ethylphenyl)-3-thio- (8CI);4-(2-Ethylphenyl)-3-thiosemicarbazide;
Density: 1.226 g/cm3
Melting Point: 125-127 °C
Boiling Point: 313.7 °C at 760 mmHg
Flash Point: 143.5 °C
PSA: 82.17000
LogP: 2.57330
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Specification

The Hydrazinecarbothioamide,N-(2-ethylphenyl)- , with the CAS registry number 16667-04-2, is also known as 4-(2-Ethylphenyl)-3-thiosemicarbazide. This chemical's molecular formula is C9H13N3S and molecular weight is 195.28. What's more, its IUPAC name is 1-Amino-3-(2-ethylphenyl)thiourea.

Physical properties about Hydrazinecarbothioamide,N-(2-ethylphenyl)- are: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.92; (4)ACD/LogD (pH 7.4): 1.92; (5)ACD/BCF (pH 5.5): 17.07; (6)ACD/BCF (pH 7.4): 16.99; (7)ACD/KOC (pH 5.5): 265.24; (8)ACD/KOC (pH 7.4): 263.97; (9)#H bond acceptors: 3; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 41.81 Å2; (13)Index of Refraction: 1.675; (14)Molar Refractivity: 59.83 cm3; (15)Molar Volume: 159.1 cm3; (16)Polarizability: 23.71×10-24 cm3; (17)Surface Tension: 61.7 dyne/cm; (18)Density: 1.226 g/cm3; (19)Flash Point: 143.5 °C; (20)Enthalpy of Vaporization: 55.48 kJ/mol; (21)Boiling Point: 313.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00049 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C(Nc1ccccc1CC)NN
(2)InChI: InChI=1/C9H13N3S/c1-2-7-5-3-4-6-8(7)11-9(13)12-10/h3-6H,2,10H2,1H3,(H2,11,12,13)
(3)InChIKey: CVYAVYZOGZJQHT-UHFFFAOYAC