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Basic Information
CAS No.: 515-49-1
Name: sulfathiourea
Molecular Structure:
Molecular Structure of 515-49-1 (sulfathiourea)
Formula: C7H9N3O2S2
Molecular Weight: 231.299
Synonyms: Urea,1-sulfanilyl-2-thio- (6CI,8CI);1-Sulfanilyl-2-thiourea;Badional;Baldinol;Fontamide;N1-(Thiocarbamoyl)sulfanilamide;NSC 108228;R.P. 2255;Salvoseptyl;Solufontamide;Sulfanilthiocarbamide;Sulfanilthiourea;Sulfathiocarbamid;Sulfathiocarbamide;Sulfathiourea;p-Aminobenzenesulfonylthiourea;p-Aminophenylsulfonylthiourea;
EINECS: 208-201-7
Density: 1.532 g/cm3
Melting Point: 182°C
Boiling Point: 457.4 °C at 760 mmHg
Flash Point: 230.4 °C
Solubility: 547mg/L(20 oC)
PSA: 138.68000
LogP: 2.54390
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Specification

The CAS registry number of Benzenesulfonamide,4-amino-N-(aminothioxomethyl)- is 515-49-1. This chemical is also named as 4-Amino-N-carbamothioylbenzenesulfonamide. Its EINECS registry number is 208-201-7. In addition, its molecular formula is C7H9N3O2S2 and molecular weight is 231.2953. Its IUPAC name is called (4-aminophenyl)sulfonylthiourea. This chemical's classification codes are Drug; Therapeutic agent.

Physical properties about Benzenesulfonamide,4-amino-N-(aminothioxomethyl)- are: (1)ACD/LogP: -0.48; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.32 ; (4)ACD/LogD (pH 7.4): -2.4; (5)ACD/BCF (pH 5.5): 1; (6)CD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.9; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.697; (13)Molar Refractivity: 58.2 cm3; (14)Molar Volume: 150.9 cm3; (15)Surface Tension: 83.1 dyne/cm; (16)Density: 1.532 g/cm3; (17)Flash Point: 230.4 °C; (18)Enthalpy of Vaporization: 71.76 kJ/mol; (19)Boiling Point: 457.4 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(N)cc1)NC(=S)N
(2)InChI: InChI=1/C7H9N3O2S2/c8-5-1-3-6(4-2-5)14(11,12)10-7(9)13/h1-4H,8H2,(H3,9,10,13)
(3)InChIKey: UEMLYRZWLVXWRU-UHFFFAOYAW

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intravenous 3240mg/kg (3240mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 211, Pg. 367, 1950.
Link to PubMed
rat LD50 oral > 3gm/kg (3000mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 13, Pg. 793, 1963.
Link to PubMed