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

• ChemBase ID: 120206
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=S)N
• Canonical SMILES: NC(=S)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H13N3S/c12-11(15)13-6-5-8-7-14-10-4-2-1-3-9(8)10/h1-4,7,14H,5-6H2,(H3,12,13,15)
• InChIKey: HRBGONPRSGPFMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-indol-3-yl)ethyl]thiourea
• IUPAC Traditional name: 2-(1H-indol-3-yl)ethylthiourea
• Synonyms: 1-(2-(1H-indol-3-yl)ethyl)thiourea; [2-(1H-Indol-3-yl)-ethyl]-thiourea

Database IDs

• CAS Number: 312751-53-4
• PubChem SID: 162214559
• PubChem CID: 15507058

CALCULATED PROPERTIES

• Acid pKa: 14.753398
• H Acceptors: 0
• H Donor: 3
• LogD (pH = 5.5): 1.8616081
• LogD (pH = 7.4): 1.8616081
• Log P: 1.8616081
• Molar Refractivity: 66.4843 cm^3
• Polarizability: 26.837128 Å^3
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Classification: Derivatives & analogs of Natural Compounds