[3-(morpholin-4-yl)propyl]thiourea

• ChemBase ID: 52164
• Molecular Formular: C8H17N3OS
• Molecular Mass: 203.30508
• Monoisotopic Mass: 203.10923318
• SMILES: N(C(=S)N)CCCN1CCOCC1
• Canonical SMILES: NC(=S)NCCCN1CCOCC1
• InChI: InChI=1S/C8H17N3OS/c9-8(13)10-2-1-3-11-4-6-12-7-5-11/h1-7H2,(H3,9,10,13)
• InChIKey: ZAANQRSELTXKBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(morpholin-4-yl)propyl]thiourea
• IUPAC Traditional name: 3-(morpholin-4-yl)propylthiourea
• Synonyms: 1-(3-Morpholinopropyl)-2-thiourea; N-(3-morpholin-4-ylpropyl)thiourea

Database IDs

• CAS Number: 111538-46-6
• MDL Number: MFCD00041378
• PubChem SID: 162056927
• PubChem CID: 2760135

CALCULATED PROPERTIES

• Acid pKa: 14.188213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.749711
• LogD (pH = 7.4): -0.4965079
• Log P: -0.3901844
• Molar Refractivity: 57.9892 cm^3
• Polarizability: 22.661688 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-131°C
• Hydrophobicity(logP): -0.126

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%