3-amino-1-(2,6-dimethylphenyl)thiourea

• ChemBase ID: 52410
• Molecular Formular: C9H13N3S
• Molecular Mass: 195.28462
• Monoisotopic Mass: 195.08301843
• SMILES: NNC(=S)Nc1c(cccc1C)C
• Canonical SMILES: NNC(=S)Nc1c(C)cccc1C
• InChI: InChI=1S/C9H13N3S/c1-6-4-3-5-7(2)8(6)11-9(13)12-10/h3-5H,10H2,1-2H3,(H2,11,12,13)
• InChIKey: YEOAXWBYZFHOIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,6-dimethylphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2,6-dimethylphenyl)thiourea
• Synonyms: 4-(2,6-Dimethylphenyl)-3-thiosemicarbazide; 4-(2,6-Dimethylphenyl)-3-thiosemicarbazide; 4-(2,6-二甲基苯基)-3-氨基硫脲

Database IDs

• CAS Number: 71058-35-0
• MDL Number: MFCD00041281
• Beilstein Number: 6768435
• PubChem SID: 162057173
• PubChem CID: 736213

CALCULATED PROPERTIES

• Acid pKa: 9.512551
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.4912808
• LogD (pH = 7.4): 2.4943953
• Log P: 2.4976473
• Molar Refractivity: 62.1551 cm^3
• Polarizability: 22.851173 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-222°C(dec); ca 225°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• 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: 97%