1-benzyl-1-methylthiourea

• ChemBase ID: 306971
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: C(=S)(N(Cc1ccccc1)C)N
• Canonical SMILES: CN(C(=S)N)Cc1ccccc1
• InChI: InChI=1S/C9H12N2S/c1-11(9(10)12)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,10,12)
• InChIKey: VGECWZHYDMFANY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1-methylthiourea
• IUPAC Traditional name: 1-benzyl-1-methylthiourea
• Synonyms: N-benzyl-N-methylthiourea

Database IDs

• CAS Number: 53393-11-6
• MDL Number: MFCD09055276

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.697861
• LogD (pH = 7.4): 1.697861
• Log P: 1.697861
• Molar Refractivity: 55.5395 cm^3
• Polarizability: 21.592558 Å^3
• Polar Surface Area: 29.26 Å^2