1-[4-(1H-imidazol-4-yl)butyl]-3-methylthiourea

• ChemBase ID: 126280
• Molecular Formular: C9H16N4S
• Molecular Mass: 212.31514
• Monoisotopic Mass: 212.10956753
• SMILES: S=C(NC)NCCCCc1c[nH]cn1
• Canonical SMILES: CNC(=S)NCCCCc1c[nH]cn1
• InChI: InChI=1S/C9H16N4S/c1-10-9(14)12-5-3-2-4-8-6-11-7-13-8/h6-7H,2-5H2,1H3,(H,11,13)(H2,10,12,14)
• InChIKey: HXRBAVXGYZUSED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-imidazol-4-yl)butyl]-3-methylthiourea
• IUPAC Traditional name: buriamide
• Synonyms: Burimamide

Database IDs

• CAS Number: 34970-69-9
• PubChem SID: 162220619
• PubChem CID: 3032915
• CHEMBL: 12160
• Chemspider ID: 2297780
• KEGG ID: C07448
• Unique Ingredient Identifier: TN5A4OD2TV
• Wikipedia Title: Burimamide

CALCULATED PROPERTIES

• Acid pKa: 12.553701
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): -0.2320866
• LogD (pH = 7.4): 0.5527238
• Log P: 0.6311054
• Molar Refractivity: 62.0275 cm^3
• Polarizability: 23.82216 Å^3
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true