1-amino-3,3-dimethylthiourea

• ChemBase ID: 52414
• Molecular Formular: C3H9N3S
• Molecular Mass: 119.18866
• Monoisotopic Mass: 119.0517183
• SMILES: NNC(=S)N(C)C
• Canonical SMILES: NNC(=S)N(C)C
• InChI: InChI=1S/C3H9N3S/c1-6(2)3(7)5-4/h4H2,1-2H3,(H,5,7)
• InChIKey: FCPHVJQWZFNNKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3,3-dimethylthiourea; 3-amino-1,1-dimethylthiourea
• IUPAC Traditional name: 1-amino-3,3-dimethylthiourea; 4,4-dimethylthiosemicarbazide
• Synonyms: 4,4-Dimethyl-3-thiosemicarbazide; 4,4-Dimethyl-3-thiosemicarbazide; 3-amino-1,1-dimethylthiourea; 4,4-二甲基-3-氨基硫脲

Database IDs

• CAS Number: 6926-58-5
• MDL Number: MFCD00041308
• Beilstein Number: 1747186
• PubChem SID: 162057177; 24861935
• PubChem CID: 2733700

CALCULATED PROPERTIES

• Acid pKa: 15.171953
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.33259675
• LogD (pH = 7.4): -0.32320887
• Log P: -0.32308784
• Molar Refractivity: 35.411 cm^3
• Polarizability: 13.393534 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-147°C; 148 - 150°C; 153 °C (dec.)(lit.); 153°C (dec)
• Hydrophobicity(logP): -0.298

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 95%; 98%
• Linear Formula: H2NNHCSN(CH3)2

DETAILS

Sigma Aldrich - 357707

Packaging
1 g in glass bottle