1,3-dimethylthiourea

• ChemBase ID: 109201
• Molecular Formular: C3H8N2S
• Molecular Mass: 104.17402
• Monoisotopic Mass: 104.04081927
• SMILES: CNC(=S)NC
• Canonical SMILES: CNC(=S)NC
• InChI: InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
• InChIKey: VLCDUOXHFNUCKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethylthiourea
• IUPAC Traditional name: N,N-dimethylthiourea
• Synonyms: 1,3-DIMETHYLTHIOUREA; N,N'-DIMETHYLTHIOUREA; 1,3-Dimethylisothiourea; Dimethylthiocarbamide; N,N'-Dimethyl-thiourea; NSC 8727; N,N′-Dimethylthiourea; N,N′-二甲基硫脲

Database IDs

• CAS Number: 534-13-4
• EC Number: 208-588-2
• MDL Number: MFCD00004923
• Beilstein Number: 605454
• PubChem SID: 24893565; 162094950; 24865922
• PubChem CID: 2723631

CALCULATED PROPERTIES

• Acid pKa: 13.742353
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): -0.026612276
• LogD (pH = 7.4): -0.026612468
• Log P: -0.026612146
• Molar Refractivity: 30.9269 cm^3
• Polarizability: 11.966029 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58°C; 61-63 °C; 75 - 77°C
• Hydrophobicity(logP): -0.268

Safety Information

• RTECS: YT1520000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-43
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317
• GHS Precautionary statements: P280-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥97.0% (CHN); 95%; 99%
• Grade: purum
• Linear Formula: CH3NHCSNHCH3

DETAILS

MP Biomedicals - 05210199

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05220892

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D188700

Packaging
5, 100 g in glass bottle

Toronto Research Chemicals - D446750

Intermediate in the preparation of Arginine derivatives.

REFERENCES

• Kodama, K., et al.: ChemBioChem, 8, 232 (2007)
• Thoma, G., et al.: J. Med. Chem., 51, 7915 (2007)
• Kazimierczuk, Z., et al.: Arch. Pharm. Res., 33, 821 (2007)