3-tert-butyl-1-{[(3,5-dibromo-2-hydroxyphenyl)methylidene]amino}thiourea

• ChemBase ID: 78848
• Molecular Formular: C12H15Br2N3OS
• Molecular Mass: 409.14
• Monoisotopic Mass: 406.93025712
• SMILES: N(=C\c1cc(cc(c1O)Br)Br)/NC(=S)NC(C)(C)C
• Canonical SMILES: S=C(NC(C)(C)C)N/N=C/c1cc(Br)cc(c1O)Br
• InChI: InChI=1S/C12H15Br2N3OS/c1-12(2,3)16-11(19)17-15-6-7-4-8(13)5-9(14)10(7)18/h4-6,18H,1-3H3,(H2,16,17,19)
• InChIKey: SNUQRBQSCHTUKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-{[(3,5-dibromo-2-hydroxyphenyl)methylidene]amino}thiourea
• IUPAC Traditional name: 3-tert-butyl-1-{[(3,5-dibromo-2-hydroxyphenyl)methylidene]amino}thiourea
• Synonyms: N1-(tert-butyl)-2-(3,5-dibromo-2-hydroxybenzylidene)hydrazine-1-carbothioamide

Database IDs

• MDL Number: MFCD00276482
• PubChem SID: 162043611
• PubChem CID: 5708447

CALCULATED PROPERTIES

• Acid pKa: 6.9798665
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 4.1627946
• LogD (pH = 7.4): 3.6254125
• Log P: 4.17686
• Molar Refractivity: 90.1614 cm^3
• Polarizability: 34.09559 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true