3-methyl-1-[2-(morpholin-4-yl)ethyl]thiourea

• ChemBase ID: 270213
• Molecular Formular: C8H17N3OS
• Molecular Mass: 203.30508
• Monoisotopic Mass: 203.10923318
• SMILES: C(=S)(NCCN1CCOCC1)NC
• Canonical SMILES: CNC(=S)NCCN1CCOCC1
• InChI: InChI=1S/C8H17N3OS/c1-9-8(13)10-2-3-11-4-6-12-7-5-11/h2-7H2,1H3,(H2,9,10,13)
• InChIKey: QFPGFKATIZNPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[2-(morpholin-4-yl)ethyl]thiourea
• IUPAC Traditional name: 3-methyl-1-[2-(morpholin-4-yl)ethyl]thiourea
• Synonyms: 3-methyl-1-[2-(morpholin-4-yl)ethyl]thiourea

Database IDs

• MDL Number: MFCD03992506
• PubChem SID: 164326123
• PubChem CID: 800073

CALCULATED PROPERTIES

• Acid pKa: 13.586757
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0055901
• LogD (pH = 7.4): -0.25308916
• Log P: -0.22646807
• Molar Refractivity: 58.0205 cm^3
• Polarizability: 22.662188 Å^3
• Polar Surface Area: 36.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 0.148

Product Information

• Purity: 95%