3-amino-1-(2,4-dimethylphenyl)thiourea

• ChemBase ID: 85395
• Molecular Formular: C9H13N3S
• Molecular Mass: 195.28462
• Monoisotopic Mass: 195.08301843
• SMILES: N(c1c(cc(cc1)C)C)C(=S)NN
• Canonical SMILES: NNC(=S)Nc1ccc(cc1C)C
• InChI: InChI=1S/C9H13N3S/c1-6-3-4-8(7(2)5-6)11-9(13)12-10/h3-5H,10H2,1-2H3,(H2,11,12,13)
• InChIKey: YTRJQDFRZLKDHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,4-dimethylphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2,4-dimethylphenyl)thiourea
• Synonyms: 4-(2,4-Dimethylphenyl)-3-thiosemicarbazide; N1-(2,4-dimethylphenyl)hydrazine-1-carbothioamide; 4-(2,4-二甲基苯基 )-3-氨基硫脲

Database IDs

• CAS Number: 66298-09-7
• EC Number: 000-000-0
• MDL Number: MFCD00041279
• Beilstein Number: 2644678
• PubChem SID: 162072511
• PubChem CID: 737131

CALCULATED PROPERTIES

• Acid pKa: 9.545831
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.4912832
• LogD (pH = 7.4): 2.4946284
• Log P: 2.4976473
• Molar Refractivity: 62.1551 cm^3
• Polarizability: 22.850204 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C

Safety Information

• 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: H300
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 98%