[2-(morpholin-4-yl)ethyl]thiourea

• ChemBase ID: 52162
• Molecular Formular: C7H15N3OS
• Molecular Mass: 189.2785
• Monoisotopic Mass: 189.09358312
• SMILES: N(C(=S)N)CCN1CCOCC1
• Canonical SMILES: NC(=S)NCCN1CCOCC1
• InChI: InChI=1S/C7H15N3OS/c8-7(12)9-1-2-10-3-5-11-6-4-10/h1-6H2,(H3,8,9,12)
• InChIKey: MIVHEVIWHMEELG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 122641-10-5
• MDL Number: MFCD00135123
• PubChem SID: 162056925
• PubChem CID: 2760134

CALCULATED PROPERTIES

• Acid pKa: 13.159408
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.322576
• LogD (pH = 7.4): -0.4841417
• Log P: -0.45014414
• Molar Refractivity: 53.1238 cm^3
• Polarizability: 20.82078 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false