1-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea

• ChemBase ID: 194604
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=S)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=S)NCCc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C19H21N3O2S/c1-23-14-7-8-18(24-2)17(11-14)22-19(25)20-10-9-13-12-21-16-6-4-3-5-15(13)16/h3-8,11-12,21H,9-10H2,1-2H3,(H2,20,22,25)
• InChIKey: XKWCBZQBAQAQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
• IUPAC Traditional name: 1-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea

Database IDs

• PubChem SID: 164250514
• PubChem CID: 1324693

CALCULATED PROPERTIES

• Acid pKa: 10.890786
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.7875082
• LogD (pH = 7.4): 3.7873769
• Log P: 3.7875102
• Molar Refractivity: 105.8658 cm^3
• Polarizability: 41.42493 Å^3
• Polar Surface Area: 58.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds