1,1-dimethylthiourea

• ChemBase ID: 57924
• Molecular Formular: C3H8N2S
• Molecular Mass: 104.17402
• Monoisotopic Mass: 104.04081927
• SMILES: C(=S)(N(C)C)N
• Canonical SMILES: CN(C(=S)N)C
• InChI: InChI=1S/C3H8N2S/c1-5(2)3(4)6/h1-2H3,(H2,4,6)
• InChIKey: ZQGWBPQBZHMUFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethylthiourea
• IUPAC Traditional name: N,N-dimethylthiourea
• Synonyms: N,N-Dimethylthiourea

Database IDs

• CAS Number: 6972-05-0
• MDL Number: MFCD00060474
• PubChem SID: 162062687
• PubChem CID: 3034192

CALCULATED PROPERTIES

• Acid pKa: 14.917346
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -0.0266122
• LogD (pH = 7.4): -0.026612189
• Log P: -0.026612146
• Molar Refractivity: 30.9269 cm^3
• Polarizability: 11.966029 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Partition Coefficient: -0.342
• Hydrophobicity(logP): -1.168

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%