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200938-58-5

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Basic Information
CAS No.: 200938-58-5
Name: 6-iodo-3-propyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
Article Data: 2
Molecular Structure:
Molecular Structure of 200938-58-5 (6-iodo-3-propyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one)
Formula: C11H11IN2OS
Molecular Weight: 346.192
Synonyms: 6-iodo-3-propyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one;2,3-Dihydro-6-iodo-3-propyl-2-thioxo-4(1H)-quinazolinone;4(1H)-Quinazolinone, 2,3-dihydro-6-iodo-3-propyl-2-thioxo-
EINECS: 806-920-6
Density: 1.83 g/cm3
Boiling Point: 430.827 °C at 760 mmHg
Flash Point: 214.356 °C
PSA: 69.88000
LogP: 3.07370
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Specification

The 2,3-Dihydro-6-iodo-3-propyl-2-thioxo-4(1H)-quinazolinone, with the CAS registry number 200938-58-5, is also known as 1,3-Dihydro-6-iodo-2H-indol-2-one. This chemical's molecular formula is C11H11IN2OS and molecular weight is 346.19. What's more, its systematic name is 6-Iodo-3-propyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone.

Physical properties of 2,3-Dihydro-6-iodo-3-propyl-2-thioxo-4(1H)-quinazolinone are: (1)ACD/LogP: 3.583; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.58; (4)ACD/LogD (pH 7.4): 3.58; (5)ACD/BCF (pH 5.5): 311.37; (6)ACD/BCF (pH 7.4): 311.27; (7)ACD/KOC (pH 5.5): 2119.80; (8)ACD/KOC (pH 7.4): 2119.11; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 64.43 Å2; (13)Index of Refraction: 1.73; (14)Molar Refractivity: 75.538 cm3; (15)Molar Volume: 189.209 cm3; (16)Polarizability: 29.946×10-24cm3; (17)Surface Tension: 73.0 dyne/cm; (18)Density: 1.83 g/cm3; (19)Flash Point: 214.356 °C; (20)Enthalpy of Vaporization: 68.635 kJ/mol; (21)Boiling Point: 430.827 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Ic2ccc1c(C(=O)N(C(=S)N1)CCC)c2
(2)Std. InChI: InChI=1S/C11H11IN2OS/c1-2-5-14-10(15)8-6-7(12)3-4-9(8)13-11(14)16/h3-4,6H,2,5H2,1H3,(H,13,16)
(3)Std. InChIKey: DUIXAHCKGRNHJP-UHFFFAOYSA-N