1-benzyl-3-methylthiourea

• ChemBase ID: 91093
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: N(C(=S)NC)Cc1ccccc1
• Canonical SMILES: CNC(=S)NCc1ccccc1
• InChI: InChI=1S/C9H12N2S/c1-10-9(12)11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,10,11,12)
• InChIKey: GDUBTTXVKWIAKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-methylthiourea
• IUPAC Traditional name: 1-methyl-3-benzyl thiourea
• Synonyms: 1-Benzyl-3-methyl-2-thiourea; 1-Benzyl-3-methyl-2-thiourea; 1-苄基-3-甲基-2-硫脲

Database IDs

• CAS Number: 2740-94-5
• MDL Number: MFCD00004924
• PubChem SID: 162077797
• PubChem CID: 2735489

CALCULATED PROPERTIES

• Acid pKa: 13.491785
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.6978608
• LogD (pH = 7.4): 1.6978605
• Log P: 1.697861
• Molar Refractivity: 55.5395 cm^3
• Polarizability: 21.592594 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H12N2S