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6330-09-2

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Basic Information
CAS No.: 6330-09-2
Name: 5-Benzyl-2-thioxo-4-imidazolidone
Article Data: 6
Molecular Structure:
Molecular Structure of 6330-09-2 (5-Benzyl-2-thioxo-4-imidazolidone)
Formula: C10H10N2OS
Molecular Weight: 206.268
Synonyms: 5-(Phenylmethyl)-2-thioxo-4-imidazolidinone;
Density: 1.32 g/cm3
PSA: 73.22000
LogP: 1.25960
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Specification

The 4-Imidazolidinone, 5-(phenylmethyl)-2-thioxo-, with the CAS registry number of 6330-09-2, is also known as 5-(Phenylmethyl)-2-thioxo-4-imidazolidinone. Its molecular formula is C10H10N2OS and molecular weight is 206.264200. What's more, its IUPAC name is 5-Benzyl-2-sulfanylideneimidazolidin-4-one.

Physical properties about the 4-Imidazolidinone, 5-(phenylmethyl)-2-thioxo- are: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.57; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 9.18; (6)ACD/BCF (pH 7.4): 8.84; (7)ACD/KOC (pH 5.5): 170.14; (8)ACD/KOC (pH 7.4): 163.73; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.64 Å2; (13)Index of Refraction: 1.664; (14)Molar Refractivity: 57.73 cm3; (15)Molar Volume: 155.5 cm3; (16)Surface Tension: 64.3 dyne/cm; (17)Density: 1.32 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C1NC(C(=O)N1)Cc2ccccc2
(2) InChI: InChI=1/C10H10N2OS/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12,13,14)
(3) InChIKey: OOPBUMFUWJUHIJ-UHFFFAOYAZ