1-amino-3-tert-butylthiourea

• ChemBase ID: 52311
• Molecular Formular: C5H13N3S
• Molecular Mass: 147.24182
• Monoisotopic Mass: 147.08301843
• SMILES: NNC(=S)NC(C)(C)C
• Canonical SMILES: NNC(=S)NC(C)(C)C
• InChI: InChI=1S/C5H13N3S/c1-5(2,3)7-4(9)8-6/h6H2,1-3H3,(H2,7,8,9)
• InChIKey: ZUWRCNZOBNETMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-tert-butylthiourea; 3-amino-1-tert-butylthiourea
• IUPAC Traditional name: 1-amino-3-tert-butylthiourea; 3-amino-1-tert-butylthiourea
• Synonyms: 4-tert-Butyl-3-thiosemicarbazide; 4-tert-Butyl-3-thiosemicarbazide; N1-(tert-Butyl)hydrazine-1-carbothioamide; N-(tert-Butyl)hydrazinecarbothioaMide; 4-叔丁基-2,6-氨基硫脲

Database IDs

• CAS Number: 13431-39-5
• MDL Number: MFCD00041304
• Beilstein Number: 507219
• PubChem SID: 162057074
• PubChem CID: 737275

CALCULATED PROPERTIES

• Acid pKa: 13.836097
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 0.49760795
• LogD (pH = 7.4): 0.5070736
• Log P: 0.5071958
• Molar Refractivity: 44.3199 cm^3
• Polarizability: 17.08055 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-140°C; 139-140°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• 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%