3-amino-1-benzyl-3-methylthiourea

• ChemBase ID: 230591
• Molecular Formular: C9H13N3S
• Molecular Mass: 195.28462
• Monoisotopic Mass: 195.08301843
• SMILES: C(=S)(NCc1ccccc1)N(N)C
• Canonical SMILES: CN(C(=S)NCc1ccccc1)N
• InChI: InChI=1S/C9H13N3S/c1-12(10)9(13)11-7-8-5-3-2-4-6-8/h2-6H,7,10H2,1H3,(H,11,13)
• InChIKey: HIAIXBMYEIAKJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-benzyl-3-methylthiourea
• IUPAC Traditional name: 3-amino-1-benzyl-3-methylthiourea
• Synonyms: N-benzyl-1-methylhydrazinecarbothioamide

Database IDs

• CAS Number: 21076-23-3
• MDL Number: MFCD03653124
• PubChem SID: 164286501
• PubChem CID: 2376171

CALCULATED PROPERTIES

• Acid pKa: 13.633611
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3759229
• LogD (pH = 7.4): 1.401055
• Log P: 1.4013853
• Molar Refractivity: 60.0236 cm^3
• Polarizability: 23.011688 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.532

Product Information

• Purity: 95%