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Basic Information
CAS No.: 33368-94-4
Name: 4-Imidazolidinone,5-methyl-2-thioxo-(9CI)
Molecular Structure:
Molecular Structure of 33368-94-4 (4-Imidazolidinone,5-methyl-2-thioxo-(9CI))
Formula: C4H6N2OS
Molecular Weight: 130.17
Synonyms: Hydantoin,5-methyl-2-thio- (6CI,7CI,8CI);5-Methyl-2-thiohydantoin;5-methyl-2-thioxoimidazolidin-4-one;4-imidazolidinone, 5-methyl-2-thioxo-;5-Methyl-2-thioguidanthion;Hydantoin, 5-methyl-2-thio-;5-methyl-2-sulfanylideneimidazolidin-4-one;
Density: 1.37 g/cm3
PSA: 83.75000
LogP: -0.49800
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Specification

The 5-Methyl-2-thioxo-4-imidazolidinone, with the CAS registry number 33368-94-4, has the systematic name of 5-methyl-2-thioxoimidazolidin-4-one. It belongs to the product category of Thiol. And the molecular formula of the chemical is C4H6N2OS.

The characteristics of 5-Methyl-2-thioxo-4-imidazolidinone are as followings: (1)ACD/LogP: -0.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.12; (4)ACD/LogD (pH 7.4): -0.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 20.4; (8)ACD/KOC (pH 7.4): 19.7; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 55.64 Å2; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 33.02 cm3; (15)Molar Volume: 94.7 cm3; (16)Polarizability: 13.09×10-24cm3; (17)Surface Tension: 62.9 dyne/cm; (18)Density: 1.37 g/cm3.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1NC(=S)NC1C
(2)InChI: InChI=1/C4H6N2OS/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)
(3)InChIKey: HYDZMARBTYAIMU-UHFFFAOYAH

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 420mg/kg (420mg/kg)   Farmatsevtichnii Zhurnal Vol. 17(1), Pg. 36, 1962.
rat LD50 oral 1050mg/kg (1050mg/kg)   British Journal of Pharmacology and Chemotherapy. Vol. 13, Pg. 350, 1958.