1,3-bis(2H3)methylthiourea

• ChemBase ID: 167507
• Molecular Formular: C3H8N2S
• Molecular Mass: 104.17402
• Monoisotopic Mass: 104.04081927
• SMILES: N(C(=S)NC)C
• 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-bis(^2H₃)methylthiourea
• IUPAC Traditional name: 1,3-bis(^2H₃)methylthiourea
• Synonyms: 1,3-Dimethylisothiourea-d6; Dimethylthiocarbamide-d6; N,N'-Dimethyl-thiourea-d6; NSC 8727-d6; 1,3-Dimethylthiourea-d6

Database IDs

• PubChem SID: 162261640
• PubChem CID: 71316124

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: 11.965167 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - D446752

Intermediate in the preparation of labelled 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)