3-amino-1-(4-methylphenyl)thiourea

• ChemBase ID: 52025
• Molecular Formular: C8H11N3S
• Molecular Mass: 181.25804
• Monoisotopic Mass: 181.06736837
• SMILES: NNC(=S)Nc1ccc(cc1)C
• Canonical SMILES: NNC(=S)Nc1ccc(cc1)C
• InChI: InChI=1S/C8H11N3S/c1-6-2-4-7(5-3-6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12)
• InChIKey: IEAWRKQVDLFINI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-methylphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(4-methylphenyl)thiourea
• Synonyms: 4-(p-Tolyl)-3-thiosemicarbazide; 4-(4-Methylphenyl)-3-thiosemicarbazide; 4-(4-Methylphenyl)-3-thiosemicarbazide; N1-(4-methylphenyl)hydrazine-1-carbothioamide; 4-4-甲苯基-3-氨基硫脲

Database IDs

• CAS Number: 21076-11-9; 13278-67-6
• MDL Number: MFCD00041302
• Beilstein Number: 879741
• PubChem SID: 162056788
• PubChem CID: 737132

CALCULATED PROPERTIES

• Acid pKa: 9.569674
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.9778634
• LogD (pH = 7.4): 1.9813634
• Log P: 1.984226
• Molar Refractivity: 57.1139 cm^3
• Polarizability: 21.08338 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-136°C; 135-136°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 98+%