3-(3-ethoxypropyl)-1-[(4-methoxyphenyl)methyl]thiourea

• ChemBase ID: 265561
• Molecular Formular: C14H22N2O2S
• Molecular Mass: 282.40168
• Monoisotopic Mass: 282.14019895
• SMILES: C(=S)(NCc1ccc(cc1)OC)NCCCOCC
• Canonical SMILES: CCOCCCNC(=S)NCc1ccc(cc1)OC
• InChI: InChI=1S/C14H22N2O2S/c1-3-18-10-4-9-15-14(19)16-11-12-5-7-13(17-2)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H2,15,16,19)
• InChIKey: YNTNHZFDCAZLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethoxypropyl)-1-[(4-methoxyphenyl)methyl]thiourea
• IUPAC Traditional name: 3-(3-ethoxypropyl)-1-[(4-methoxyphenyl)methyl]thiourea
• Synonyms: 3-(3-ethoxypropyl)-1-[(4-methoxyphenyl)methyl]thiourea

Database IDs

• MDL Number: MFCD14705791
• PubChem SID: 164321471
• PubChem CID: 8618818

CALCULATED PROPERTIES

• Acid pKa: -4.9712815
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9099817
• LogD (pH = 7.4): 1.9099813
• Log P: 1.9099818
• Molar Refractivity: 82.6602 cm^3
• Polarizability: 32.135918 Å^3
• Polar Surface Area: 42.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 2.171

Product Information

• Purity: 95%