3-amino-3-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]thiourea

• ChemBase ID: 230797
• Molecular Formular: C12H15ClF3N3S
• Molecular Mass: 325.7808096
• Monoisotopic Mass: 325.06273084
• SMILES: C(=S)(Nc1cc(C(F)(F)F)ccc1Cl)N(C(C)(C)C)N
• Canonical SMILES: S=C(N(C(C)(C)C)N)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H15ClF3N3S/c1-11(2,3)19(17)10(20)18-9-6-7(12(14,15)16)4-5-8(9)13/h4-6H,17H2,1-3H3,(H,18,20)
• InChIKey: WNWJBQGVERCSLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
• IUPAC Traditional name: 3-amino-3-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
• Synonyms: 1-tert-butyl-N-[2-chloro-5-(trifluoromethyl)phenyl]hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD03949046
• PubChem SID: 164286707
• PubChem CID: 2341187

CALCULATED PROPERTIES

• Acid pKa: 9.088992
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.190561
• LogD (pH = 7.4): 4.2214546
• Log P: 4.2303333
• Molar Refractivity: 81.5535 cm^3
• Polarizability: 29.62693 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.499

Product Information

• Purity: 95%