1,1,3-trimethylthiourea

• ChemBase ID: 83252
• Molecular Formular: C4H10N2S
• Molecular Mass: 118.2006
• Monoisotopic Mass: 118.05646933
• SMILES: S=C(N(C)C)NC
• Canonical SMILES: CNC(=S)N(C)C
• InChI: InChI=1S/C4H10N2S/c1-5-4(7)6(2)3/h1-3H3,(H,5,7)
• InChIKey: JAEZSIYNWDWMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3-trimethylthiourea
• IUPAC Traditional name: 1,1,3-trimethylthiourea
• Synonyms: N1,1-dimethylhydrazine-1-carbothioamide; N,N,N'-trimethylthiourea

Database IDs

• CAS Number: 2489-77-2
• MDL Number: MFCD00059148
• PubChem SID: 162070371
• PubChem CID: 2779938

CALCULATED PROPERTIES

• Acid pKa: 14.507437
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.19706222
• LogD (pH = 7.4): 0.1970622
• Log P: 0.19706392
• Molar Refractivity: 35.8236 cm^3
• Polarizability: 13.811228 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%