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

• ChemBase ID: 193871
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=S)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(NC(=S)NCCc2c[nH]c3c2cccc3)cc(c1)OC
• InChI: InChI=1S/C19H21N3O2S/c1-23-15-9-14(10-16(11-15)24-2)22-19(25)20-8-7-13-12-21-18-6-4-3-5-17(13)18/h3-6,9-12,21H,7-8H2,1-2H3,(H2,20,22,25)
• InChIKey: FBZWFGLWTDAQEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249781
• PubChem CID: 1324854

CALCULATED PROPERTIES

• Acid pKa: 9.252922
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.7874372
• LogD (pH = 7.4): 3.7817624
• Log P: 3.7875102
• Molar Refractivity: 105.8658 cm^3
• Polarizability: 41.42456 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