3-(phenylamino)-1-(phenylimino)thiourea

• ChemBase ID: 89268
• Molecular Formular: C13H12N4S
• Molecular Mass: 256.32618
• Monoisotopic Mass: 256.0782674
• SMILES: N(c1ccccc1)NC(=S)/N=N/c1ccccc1
• Canonical SMILES: S=C(/N=N/c1ccccc1)NNc1ccccc1
• InChI: InChI=1S/C13H12N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)
• InChIKey: UOFGSWVZMUXXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylamino)-1-(phenylimino)thiourea; 1-(phenylamino)-3-(phenylimino)thiourea; (E)-1-(phenylamino)-3-(phenylimino)thiourea; (E)-3-(phenylamino)-1-(phenylimino)thiourea
• IUPAC Traditional name: 3-(phenylamino)-1-(phenylimino)thiourea; 1-(phenylamino)-3-(phenylimino)thiourea; (E)-1-(phenylamino)-3-(phenylimino)thiourea; dithizone
• Synonyms: Dithizone, ACS; Diphenylthiocarbazone; Dithizone; N',2-Diphenyldiazenecarbothiohydrazide 98+%; 1,5-Diphenylthiocarbazone; DIPHENYLTHIOCARBAZONE, REAGENT GRADE; Phenyldiazenecarbothioic acid 2-phenylhydrazide; (Phenylazo) thioformic acid 2-phenylhydrazide; DITHIZONE; Dithizone; 硫代卡巴腙; 硫代卡巴腙, ACS; 二苯基硫卡巴腙; 双硫腙

Database IDs

• CAS Number: 60-10-6
• EC Number: 200-454-1
• MDL Number: MFCD00003025
• Beilstein Number: 748838
• Merck Index: 143377
• PubChem SID: 24851336; 24859972; 24893923; 162076149; 24867433
• PubChem CID: 657262
• Chemspider ID: 571406
• Wikipedia Title: Dithizone

CALCULATED PROPERTIES

• Acid pKa: 11.184186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2586465
• LogD (pH = 7.4): 4.2585845
• Log P: 4.2586474
• Molar Refractivity: 79.4026 cm^3
• Polarizability: 29.180603 Å^3
• Polar Surface Area: 48.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 168; 168 °C (dec.)(lit.); 168°C; 168(dec.)°C; 168°C dec.; ca 168°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful/Irritant
• RTECS: LQ9450000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; 26-37-60; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338; P280G-P305+P351+P338-P332+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥85%; ≥85.0%; ≥98% (chelatometric); ≥99.0% (CHN); 85+%; 98%
• Grade: ACS reagent; JIS special grade; puriss. p.a.; Reag. Ph. Eur.; REAGENT
• Suitability: passes test for sensitivity to heavy metals
• Ignition Residue: ≤0.2% (as SO4); ≤0.3%
• Impurities: ≤0.001% heavy metals (as Pb)
• Cation Traces: heavy metals: ≤0.002%
• Quality: for spectrophotometric det. of Cd, Cu, Hg, Pb, Zn
• abs.: absorption/605 nm ≥1450
• Absorbance ratio: A ≥1.55
• Linear Formula: C6H5NHNHCSN=NC6H5

DETAILS

Sigma Aldrich - 43820

Other Notes
Reagent for the extraction and separation of heavy metals1,2; Reagent for the extraction and flame atomic absorption spectroscopic determination of metals3,4, Reagent for the spectrophotometric detection of heavy metals5,6

Sigma Aldrich - 194832

Application
Indicator for metals.1
Packaging
10, 50 g in glass bottle

Sigma Aldrich - D5130

Application
本品在重金属的定量测定中可用作滴定剂。

REFERENCES

• Reagent for extraction of metals. Indicator for metals: Anal. Chim. Acta, 57, 393 (1971).