3-amino-1-benzylthiourea

• ChemBase ID: 52045
• Molecular Formular: C8H11N3S
• Molecular Mass: 181.25804
• Monoisotopic Mass: 181.06736837
• SMILES: NNC(=S)NCc1ccccc1
• Canonical SMILES: NNC(=S)NCc1ccccc1
• InChI: InChI=1S/C8H11N3S/c9-11-8(12)10-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H2,10,11,12)
• InChIKey: ZTRUHAVBRPABTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-benzylthiourea
• IUPAC Traditional name: 3-amino-1-benzylthiourea
• Synonyms: 4-Benzyl-3-thiosemicarbazide; 4-Benzyl-3-thiosemicarbazide; 3-amino-1-benzylthiourea; 3-苄基-1-氨基硫脲

Database IDs

• CAS Number: 13431-41-9
• MDL Number: MFCD00025145
• Beilstein Number: 2096431
• PubChem SID: 162056808
• PubChem CID: 737135

CALCULATED PROPERTIES

• Acid pKa: 13.889606
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.1681157
• LogD (pH = 7.4): 1.177587
• Log P: 1.1777092
• Molar Refractivity: 55.1269 cm^3
• Polarizability: 21.165026 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C; 128-130°C; 128-131°C
• Hydrophobicity(logP): 0.592

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 95%; 98%; 98+%