(13C,15N2)thiourea

• ChemBase ID: 146584
• Molecular Formular: CH4N2S
• Molecular Mass: 79.10033263
• Monoisotopic Mass: 79.00694376
• SMILES: [13C](=S)([15NH2])[15NH2]
• Canonical SMILES: [15NH2][13C](=S)[15NH2]
• InChI: InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)/i1+1,2+1,3+1
• InChIKey: UMGDCJDMYOKAJW-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C,^1^5N₂)thiourea
• IUPAC Traditional name: (^1^3C,^1^5N₂)thiourea
• Synonyms: Thiourea-13C,15N2; Thio-pseudourea-13C,15N2; β-Thiopseudourea-13C,15N2; Thiocarbamide-13C,15N2; Thio Urea-13C,15N2; 硫脲-13C,15N2

Database IDs

• CAS Number: 285977-83-5
• MDL Number: MFCD00190367
• PubChem SID: 162240778; 24872617
• PubChem CID: 16213485

CALCULATED PROPERTIES

• Acid pKa: 14.790742
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): -0.4739643
• LogD (pH = 7.4): -0.4739643
• Log P: -0.47396427
• Molar Refractivity: 21.1335 cm^3
• Polarizability: 8.27845 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-176 °C(lit.)
• Mass Shift: M+3

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 63-22-40-51/53
• Safety Statements: 36/37-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H351-H361d-H411
• GHS Precautionary statements: P273-P281
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 79.07 by atom % calculation
• Linear Formula: H215N13CS15NH2

DETAILS

Sigma Aldrich - 490903

Packaging
500 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - T375452

Used as an animal glue liquifier, silver tarnish remover, fixing agents, manufactured resins and vulcanization accelerators. It is a known carcinogen, also causes bone marrow depression and goiters.

REFERENCES

• Butola, J., et al.: J. Plant Biol., 35, 75 (2008)
• Roux-Dalvai, F., et al.: Mol. Cell. Proteom., 7, 2254 (2008)
• Ansari, F., et al.: J. Enz. Inhibit. Med. Chem., 24, 151 (2008)