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Basic Information
CAS No.: 57774-76-2
Name: 4-ETHYL-THIOBENZAMIDE
Molecular Structure:
Molecular Structure of 57774-76-2 (4-ETHYL-THIOBENZAMIDE)
Formula: C9H11NS
Molecular Weight: 165.259
Synonyms: 4-Ethylthiobenzamide;
Density: 1.11 g/cm3
Boiling Point: 272 °C at 760 mmHg
Flash Point: 118.3 °C
Risk Codes: 36
Safety: 26
PSA: 58.11000
LogP: 2.58350
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Specification

The Benzenecarbothioamide, 4-ethyl-, with the CAS registry number of 57774-76-2, is also known as Ethylbenzenecarbothioamide. This chemical's molecular formula is C9H11NS and molecular weight is 165.26. What's more, its systematic name is called 4-Ethylbenzenecarbothioamide.

Physical properties about Benzenecarbothioamide, 4-ethyl- are: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.48; (4)ACD/LogD (pH 7.4): 2.48; (5)ACD/BCF (pH 5.5): 45.27; (6)ACD/BCF (pH 7.4): 45.28; (7)ACD/KOC (pH 5.5): 533.17; (8)ACD/KOC (pH 7.4): 533.2; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.33 Å2; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 51.99 cm3; (15)Molar Volume: 148.8 cm3; (16)Surface Tension: 52 dyne/cm; (17)Density: 1.11 g/cm3; (18)Flash Point: 118.3 °C; (19)Enthalpy of Vaporization: 51.03 kJ/mol; (20)Boiling Point: 272 °C at 760 mmHg; (21)Vapour Pressure: 0.00624 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C(c1ccc(cc1)CC)N
(2) InChI: InChI=1/C9H11NS/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H2,10,11)
(3) InChIKey: YWXLHZFMEVVUGY-UHFFFAOYAW