3-amino-3-tert-butyl-1-(3-chlorophenyl)thiourea

• ChemBase ID: 230868
• Molecular Formular: C11H16ClN3S
• Molecular Mass: 257.78284
• Monoisotopic Mass: 257.07534621
• SMILES: C(=S)(N(C(C)(C)C)N)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NC(=S)N(C(C)(C)C)N
• InChI: InChI=1S/C11H16ClN3S/c1-11(2,3)15(13)10(16)14-9-6-4-5-8(12)7-9/h4-7H,13H2,1-3H3,(H,14,16)
• InChIKey: FGBDZLGJTFPYCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-tert-butyl-1-(3-chlorophenyl)thiourea
• IUPAC Traditional name: 3-amino-3-tert-butyl-1-(3-chlorophenyl)thiourea
• Synonyms: 1-tert-butyl-N-(3-chlorophenyl)hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD03950784
• PubChem SID: 164286778
• PubChem CID: 2396459

CALCULATED PROPERTIES

• Acid pKa: 9.187559
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.3127208
• LogD (pH = 7.4): 3.345288
• Log P: 3.352485
• Molar Refractivity: 75.5798 cm^3
• Polarizability: 28.532608 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.149

Product Information

• Purity: 95%