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

• ChemBase ID: 230519
• Molecular Formular: C9H13N3S
• Molecular Mass: 195.28462
• Monoisotopic Mass: 195.08301843
• SMILES: C(=S)(Nc1c(c(ccc1)C)C)NN
• Canonical SMILES: Cc1c(NC(=S)NN)cccc1C
• InChI: InChI=1S/C9H13N3S/c1-6-4-3-5-8(7(6)2)11-9(13)12-10/h3-5H,10H2,1-2H3,(H2,11,12,13)
• InChIKey: DFWYQZYTNMMADI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,3-dimethylphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2,3-dimethylphenyl)thiourea
• Synonyms: N-(2,3-dimethylphenyl)hydrazinecarbothioamide

Database IDs

• CAS Number: 13278-47-2
• MDL Number: MFCD00041278
• PubChem SID: 164286429
• PubChem CID: 1810300

CALCULATED PROPERTIES

• Acid pKa: 9.480778
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.4912772
• LogD (pH = 7.4): 2.4941556
• Log P: 2.4976473
• Molar Refractivity: 62.1551 cm^3
• Polarizability: 22.850485 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.207

Product Information

• Purity: 95%