1-methyl-1-[3-(methylsulfanyl)phenyl]thiourea

• ChemBase ID: 240388
• Molecular Formular: C9H12N2S2
• Molecular Mass: 212.33498
• Monoisotopic Mass: 212.04419039
• SMILES: C(=S)(N(c1cc(SC)ccc1)C)N
• Canonical SMILES: CSc1cccc(c1)N(C(=S)N)C
• InChI: InChI=1S/C9H12N2S2/c1-11(9(10)12)7-4-3-5-8(6-7)13-2/h3-6H,1-2H3,(H2,10,12)
• InChIKey: DAPXVWQNXCPKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1-[3-(methylsulfanyl)phenyl]thiourea
• IUPAC Traditional name: 1-methyl-1-[3-(methylsulfanyl)phenyl]thiourea
• Synonyms: 1-methyl-1-[3-(methylsulfanyl)phenyl]thiourea

Database IDs

• MDL Number: MFCD22392130
• PubChem SID: 164296298
• PubChem CID: 71756539

CALCULATED PROPERTIES

• Acid pKa: 13.862092
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.2595634
• LogD (pH = 7.4): 2.2595634
• Log P: 2.2595634
• Molar Refractivity: 63.4634 cm^3
• Polarizability: 24.618496 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.41

Product Information

• Purity: 95%