3-amino-1-(2-methylphenyl)thiourea

• ChemBase ID: 85397
• Molecular Formular: C8H11N3S
• Molecular Mass: 181.25804
• Monoisotopic Mass: 181.06736837
• SMILES: N(c1c(cccc1)C)C(=S)NN
• Canonical SMILES: NNC(=S)Nc1ccccc1C
• InChI: InChI=1S/C8H11N3S/c1-6-4-2-3-5-7(6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12)
• InChIKey: QCMQZMITIOLXFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-methylphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2-methylphenyl)thiourea
• Synonyms: N1-(2-methylphenyl)hydrazine-1-carbothioamide; 4-(o-Tolyl)-3-thiosemicarbazide; 4-(2-Methylphenyl)-3-thiosemicarbazide; 4-(2-甲基苯基)-3-氨基硫脲

Database IDs

• CAS Number: 614-10-8
• MDL Number: MFCD00041277
• Beilstein Number: 880437
• PubChem SID: 162072513
• PubChem CID: 737133

CALCULATED PROPERTIES

• Acid pKa: 9.530523
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.9778606
• LogD (pH = 7.4): 1.981102
• Log P: 1.984226
• Molar Refractivity: 57.1139 cm^3
• Polarizability: 21.084356 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148°C

Safety Information

• RTECS: VT4545000
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 98%