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

• ChemBase ID: 85418
• Molecular Formular: C9H13N3S
• Molecular Mass: 195.28462
• Monoisotopic Mass: 195.08301843
• SMILES: N(c1ccc(c(c1)C)C)C(=S)NN
• Canonical SMILES: NNC(=S)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C9H13N3S/c1-6-3-4-8(5-7(6)2)11-9(13)12-10/h3-5H,10H2,1-2H3,(H2,11,12,13)
• InChIKey: SQBHNOLKPPEJFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(3,4-dimethylphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(3,4-dimethylphenyl)thiourea
• Synonyms: N1-(3,4-dimethylphenyl)hydrazine-1-carbothioamide; N-(3,4-dimethylphenyl)hydrazinecarbothioamide

Database IDs

• CAS Number: 6610-33-9
• MDL Number: MFCD00025141
• PubChem SID: 162072534
• PubChem CID: 773786

CALCULATED PROPERTIES

• Acid pKa: 9.510509
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.4912798
• LogD (pH = 7.4): 2.4943805
• Log P: 2.4976473
• Molar Refractivity: 62.1551 cm^3
• Polarizability: 22.84954 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.207

Product Information

• Purity: 95%