3-tert-butyl-1-[2-(1H-indol-3-yl)ethyl]thiourea

• ChemBase ID: 74642
• Molecular Formular: C15H21N3S
• Molecular Mass: 275.41234
• Monoisotopic Mass: 275.14561869
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=S)NC(C)(C)C
• Canonical SMILES: S=C(NC(C)(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H21N3S/c1-15(2,3)18-14(19)16-9-8-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,17H,8-9H2,1-3H3,(H2,16,18,19)
• InChIKey: MZCZDHNBJCIRBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-[2-(1H-indol-3-yl)ethyl]thiourea
• IUPAC Traditional name: 3-tert-butyl-1-[2-(1H-indol-3-yl)ethyl]thiourea
• Synonyms: [(tert-butyl)amino][(2-indol-3-ylethyl)amino]methane-1-thione

Database IDs

• MDL Number: MFCD02662132
• PubChem SID: 162039561
• PubChem CID: 2737776

CALCULATED PROPERTIES

• Acid pKa: -3.0000033
• H Acceptors: 0
• H Donor: 3
• LogD (pH = 5.5): 3.1392403
• LogD (pH = 7.4): 3.1392326
• Log P: 3.1392438
• Molar Refractivity: 85.1866 cm^3
• Polarizability: 34.226013 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true